1-(3-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(3,4-difluorophenyl)-3-methylbutan-1-one;1-(2-methoxyphenyl)-3-methylbutan-1-one;1-(3-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(2-methylphenyl)butan-1-one;3-methyl-1-(3-methylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-N-pyridin-2-ylbutanamide

C102H132Cl2F2N4O11 — CID 158786592

IUPAC1-(3-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(3,4-difluorophenyl)-3-methylbutan-1-one;1-(2-methoxyphenyl)-3-methylbutan-1-one;1-(3-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(2-methylphenyl)butan-1-one;3-methyl-1-(3-methylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-N-pyridin-2-ylbutanamide
SMILESCC(C)CC(=O)Nc1ccccn1.CC(C)CC(=O)c1ccc(Cl)cc1.CC(C)CC(=O)c1ccc(F)c(F)c1.CC(C)CC(=O)c1cccc(Cl)c1.COc1cccc(C(=O)CC(C)C)c1.COc1ccccc1C(=O)CC(C)C.Cc1cccc(C(=O)CC(C)C)c1.Cc1cccc(NC(=O)CC(C)C)n1.Cc1ccccc1C(=O)CC(C)C
InChIInChI=1S/2C12H16O2.2C12H16O.2C11H13ClO.C11H12F2O.C11H16N2O.C10H14N2O/c1-9(2)7-12(13)10-5-4-6-11(8-10)14-3;1-9(2)8-11(13)10-6-4-5-7-12(10)14-3;1-9(2)7-12(13)11-6-4-5-10(3)8-11;1-9(2)8-12(13)11-7-5-4-6-10(11)3;1-8(2)7-11(13)9-3-5-10(12)6-4-9;1-8(2)6-11(13)9-4-3-5-10(12)7-9;1-7(2)5-11(14)8-3-4-9(12)10(13)6-8;1-8(2)7-11(14)13-10-6-4-5-9(3)12-10;1-8(2)7-10(13)12-9-5-3-4-6-11-9/h4-6,8-9H,7H2,1-3H3;4-7,9H,8H2,1-3H3;4-6,8-9H,7H2,1-3H3;4-7,9H,8H2,1-3H3;3-6,8H,7H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-4,6-7H,5H2,1-2H3;4-6,8H,7H2,1-3H3,(H,12,13,14);3-6,8H,7H2,1-2H3,(H,11,12,13)
InChIKeyIRTLQBCQYNBLEQ-UHFFFAOYSA-N
MW1699.10 g/mol
LogP27.07
Rot. Bonds29

About 1-(3-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(3,4-difluorophenyl)-3-methylbutan-1-one;1-(2-methoxyphenyl)-3-methylbutan-1-one;1-(3-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(2-methylphenyl)butan-1-one;3-methyl-1-(3-methylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-N-pyridin-2-ylbutanamide

1-(3-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(3,4-difluorophenyl)-3-methylbutan-1-one;1-(2-methoxyphenyl)-3-methylbutan-1-one;1-(3-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(2-methylphenyl)butan-1-one;3-methyl-1-(3-methylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-N-pyridin-2-ylbutanamide (PubChem CID 158786592) has the molecular formula C102H132Cl2F2N4O11 and a molecular weight of 1699.10 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(3,4-difluorophenyl)-3-methylbutan-1-one;1-(2-methoxyphenyl)-3-methylbutan-1-one;1-(3-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(2-methylphenyl)butan-1-one;3-methyl-1-(3-methylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-N-pyridin-2-ylbutanamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(3,4-difluorophenyl)-3-methylbutan-1-one;1-(2-methoxyphenyl)-3-methylbutan-1-one;1-(3-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(2-methylphenyl)butan-1-one;3-methyl-1-(3-methylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-N-pyridin-2-ylbutanamide
PubChem CID158786592
Molecular FormulaC102H132Cl2F2N4O11
Molecular Weight1699.10 g/mol
Exact Mass1696.92
IUPAC Name1-(3-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(3,4-difluorophenyl)-3-methylbutan-1-one;1-(2-methoxyphenyl)-3-methylbutan-1-one;1-(3-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(2-methylphenyl)butan-1-one;3-methyl-1-(3-methylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-N-pyridin-2-ylbutanamide
SMILESCC(C)CC(=O)Nc1ccccn1.CC(C)CC(=O)c1ccc(Cl)cc1.CC(C)CC(=O)c1ccc(F)c(F)c1.CC(C)CC(=O)c1cccc(Cl)c1.COc1cccc(C(=O)CC(C)C)c1.COc1ccccc1C(=O)CC(C)C.Cc1cccc(C(=O)CC(C)C)c1.Cc1cccc(NC(=O)CC(C)C)n1.Cc1ccccc1C(=O)CC(C)C
InChIInChI=1S/2C12H16O2.2C12H16O.2C11H13ClO.C11H12F2O.C11H16N2O.C10H14N2O/c1-9(2)7-12(13)10-5-4-6-11(8-10)14-3;1-9(2)8-11(13)10-6-4-5-7-12(10)14-3;1-9(2)7-12(13)11-6-4-5-10(3)8-11;1-9(2)8-12(13)11-7-5-4-6-10(11)3;1-8(2)7-11(13)9-3-5-10(12)6-4-9;1-8(2)6-11(13)9-4-3-5-10(12)7-9;1-7(2)5-11(14)8-3-4-9(12)10(13)6-8;1-8(2)7-11(14)13-10-6-4-5-9(3)12-10;1-8(2)7-10(13)12-9-5-3-4-6-11-9/h4-6,8-9H,7H2,1-3H3;4-7,9H,8H2,1-3H3;4-6,8-9H,7H2,1-3H3;4-7,9H,8H2,1-3H3;3-6,8H,7H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-4,6-7H,5H2,1-2H3;4-6,8H,7H2,1-3H3,(H,12,13,14);3-6,8H,7H2,1-2H3,(H,11,12,13)
InChIKeyIRTLQBCQYNBLEQ-UHFFFAOYSA-N
XLogP27.07
TPSA221.93 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001699.10
LogP ≤ 527.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 1-(3-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(3,4-difluorophenyl)-3-methylbutan-1-one;1-(2-methoxyphenyl)-3-methylbutan-1-one;1-(3-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(2-methylphenyl)butan-1-one;3-methyl-1-(3-methylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-N-pyridin-2-ylbutanamide with MolForge

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Related Compounds

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CID 57797891
[3-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 57798054
3-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}-N-(2-methoxybenzyl)-N-methylbenzamide
CID 58327936
5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxybenzamide
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4-(3-chloropyridin-2-yl)-3-methoxy-N-[5-(trifluoromethyl)pyridin-2-yl]benzamide
CID 59673374
4-(3-chloropyridin-2-yl)-N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-methoxybenzamide
CID 59673498
3-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}-N-(3-methoxybenzyl)benzamide
CID 67091925
3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 91253582
N-[6-[4-[4-chloro-3-[[5-(2-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]carbamoyl]phenyl]-2-methoxyanilino]-3-pyridinyl]-2,6-difluorobenzamide
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N-[5-[5-[4-[2-[[6-[(4-chloro-2-fluorobenzoyl)amino]-3-pyridinyl]oxy]-4-propan-2-ylphenyl]butan-2-yl]-2-methylphenoxy]-2-pyridinyl]-2,6-difluoro-3-[2-(1-iodoethyl)-5-methyl-4-[[6-[(2-methylbenzoyl)amino]-3-pyridinyl]oxy]phenyl]benzamide
CID 144274622

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(3,4-difluorophenyl)-3-methylbutan-1-one;1-(2-methoxyphenyl)-3-methylbutan-1-one;1-(3-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(2-methylphenyl)butan-1-one;3-methyl-1-(3-methylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-N-pyridin-2-ylbutanamide?
The IUPAC name of 1-(3-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(3,4-difluorophenyl)-3-methylbutan-1-one;1-(2-methoxyphenyl)-3-methylbutan-1-one;1-(3-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(2-methylphenyl)butan-1-one;3-methyl-1-(3-methylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-N-pyridin-2-ylbutanamide (CID 158786592) is 1-(3-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(3,4-difluorophenyl)-3-methylbutan-1-one;1-(2-methoxyphenyl)-3-methylbutan-1-one;1-(3-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(2-methylphenyl)butan-1-one;3-methyl-1-(3-methylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-N-pyridin-2-ylbutanamide.
What is the SMILES notation for 1-(3-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(3,4-difluorophenyl)-3-methylbutan-1-one;1-(2-methoxyphenyl)-3-methylbutan-1-one;1-(3-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(2-methylphenyl)butan-1-one;3-methyl-1-(3-methylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-N-pyridin-2-ylbutanamide?
The canonical SMILES for 1-(3-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(3,4-difluorophenyl)-3-methylbutan-1-one;1-(2-methoxyphenyl)-3-methylbutan-1-one;1-(3-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(2-methylphenyl)butan-1-one;3-methyl-1-(3-methylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-N-pyridin-2-ylbutanamide is CC(C)CC(=O)Nc1ccccn1.CC(C)CC(=O)c1ccc(Cl)cc1.CC(C)CC(=O)c1ccc(F)c(F)c1.CC(C)CC(=O)c1cccc(Cl)c1.COc1cccc(C(=O)CC(C)C)c1.COc1ccccc1C(=O)CC(C)C.Cc1cccc(C(=O)CC(C)C)c1.Cc1cccc(NC(=O)CC(C)C)n1.Cc1ccccc1C(=O)CC(C)C.
What is the InChIKey of 1-(3-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(3,4-difluorophenyl)-3-methylbutan-1-one;1-(2-methoxyphenyl)-3-methylbutan-1-one;1-(3-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(2-methylphenyl)butan-1-one;3-methyl-1-(3-methylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-N-pyridin-2-ylbutanamide?
The InChIKey is IRTLQBCQYNBLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H16O2.2C12H16O.2C11H13ClO.C11H12F2O.C11H16N2O.C10H14N2O/c1-9(2)7-12(13)10-5-4-6-11(8-10)14-3;1-9(2)8-11(13)10-6-4-5-7-12(10)14-3;1-9(2)7-12(13)11-6-4-5-10(3)8-11;1-9(2)8-12(13)11-7-5-4-6-10(11)3;1-8(2)7-11(13)9-3-5-10(12)6-4-9;1-8(2)6-11(13)9-4-3-5-10(12)7-9;1-7(2)5-11(14)8-3-4-9(12)10(13)6-8;1-8(2)7-11(14)13-10-6-4-5-9(3)12-10;1-8(2)7-10(13)12-9-5-3-4-6-11-9/h4-6,8-9H,7H2,1-3H3;4-7,9H,8H2,1-3H3;4-6,8-9H,7H2,1-3H3;4-7,9H,8H2,1-3H3;3-6,8H,7H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-4,6-7H,5H2,1-2H3;4-6,8H,7H2,1-3H3,(H,12,13,14);3-6,8H,7H2,1-2H3,(H,11,12,13).
What are the key properties of 1-(3-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(3,4-difluorophenyl)-3-methylbutan-1-one;1-(2-methoxyphenyl)-3-methylbutan-1-one;1-(3-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(2-methylphenyl)butan-1-one;3-methyl-1-(3-methylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-N-pyridin-2-ylbutanamide?
1-(3-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(3,4-difluorophenyl)-3-methylbutan-1-one;1-(2-methoxyphenyl)-3-methylbutan-1-one;1-(3-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(2-methylphenyl)butan-1-one;3-methyl-1-(3-methylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-N-pyridin-2-ylbutanamide has a molecular weight of 1699.10 g/mol, XLogP of 27.07, 29 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(3,4-difluorophenyl)-3-methylbutan-1-one;1-(2-methoxyphenyl)-3-methylbutan-1-one;1-(3-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(2-methylphenyl)butan-1-one;3-methyl-1-(3-methylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-N-pyridin-2-ylbutanamide is sourced from PubChem (CID 158786592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).