1-[3-amino-5-(3-ethylphenyl)-2-pyridinyl]-2-methylpropan-1-one;N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2,2-dimethylpropanamide;ethane

C35H55N3O3 — CID 176578543

IUPAC1-[3-amino-5-(3-ethylphenyl)-2-pyridinyl]-2-methylpropan-1-one;N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2,2-dimethylpropanamide;ethane
SMILESCC.CC(C)C(=O)C(NC(=O)C(C)(C)C)C1CCCCC1.CCc1cccc(-c2cnc(C(=O)C(C)C)c(N)c2)c1
InChIInChI=1S/C17H20N2O.C16H29NO2.C2H6/c1-4-12-6-5-7-13(8-12)14-9-15(18)16(19-10-14)17(20)11(2)3;1-11(2)14(18)13(12-9-7-6-8-10-12)17-15(19)16(3,4)5;1-2/h5-11H,4,18H2,1-3H3;11-13H,6-10H2,1-5H3,(H,17,19);1-2H3
InChIKeyLSALUCTXYBQUAX-UHFFFAOYSA-N
MW565.84 g/mol
LogP8.08
Rot. Bonds8

About 1-[3-amino-5-(3-ethylphenyl)-2-pyridinyl]-2-methylpropan-1-one;N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2,2-dimethylpropanamide;ethane

1-[3-amino-5-(3-ethylphenyl)-2-pyridinyl]-2-methylpropan-1-one;N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2,2-dimethylpropanamide;ethane (PubChem CID 176578543) has the molecular formula C35H55N3O3 and a molecular weight of 565.84 g/mol. Its IUPAC name is 1-[3-amino-5-(3-ethylphenyl)-2-pyridinyl]-2-methylpropan-1-one;N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2,2-dimethylpropanamide;ethane.

Molecular Properties

Compound Name1-[3-amino-5-(3-ethylphenyl)-2-pyridinyl]-2-methylpropan-1-one;N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2,2-dimethylpropanamide;ethane
PubChem CID176578543
Molecular FormulaC35H55N3O3
Molecular Weight565.84 g/mol
Exact Mass565.42
IUPAC Name1-[3-amino-5-(3-ethylphenyl)-2-pyridinyl]-2-methylpropan-1-one;N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2,2-dimethylpropanamide;ethane
SMILESCC.CC(C)C(=O)C(NC(=O)C(C)(C)C)C1CCCCC1.CCc1cccc(-c2cnc(C(=O)C(C)C)c(N)c2)c1
InChIInChI=1S/C17H20N2O.C16H29NO2.C2H6/c1-4-12-6-5-7-13(8-12)14-9-15(18)16(19-10-14)17(20)11(2)3;1-11(2)14(18)13(12-9-7-6-8-10-12)17-15(19)16(3,4)5;1-2/h5-11H,4,18H2,1-3H3;11-13H,6-10H2,1-5H3,(H,17,19);1-2H3
InChIKeyLSALUCTXYBQUAX-UHFFFAOYSA-N
XLogP8.08
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.84
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]amino]-2-oxoethyl]-N-(pyrimidin-4-ylmethyl)carbamate;N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;molecular hydrogen
CID 176582632
2-[cyclopropyl(methyl)amino]-N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]acetamide
CID 176578343
1-[3-amino-5-(3-fluorophenyl)-2-pyridinyl]-2-methylpropan-1-one
CID 176580025
1-[3-[(3-ethyloxetan-3-yl)amino]-5-(3-ethylphenyl)-2-pyridinyl]-2-methylpropan-1-one
CID 176578205
methyl 5-(3-ethylphenyl)-3-(propan-2-ylamino)pyridine-2-carboxylate
CID 177118718
3-acetamido-5-(3-ethylphenyl)pyridine-2-carboxylic acid;ethane
CID 176581887
1-[2-acetyl-5-(3-ethylphenyl)-3-pyridinyl]ethanone
CID 176581839
acetaldehyde;ethane;5-(3-ethylphenyl)-3-(methylamino)pyridine-2-carboxylic acid
CID 176575953
1-[3-chloro-5-(3-ethylphenyl)-2-pyridinyl]ethanone
CID 176578359
N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methylimidazol-4-yl)methylamino]acetamide
CID 176577437
2-acetamido-2-cyclopentyl-N-(3-ethylphenyl)acetamide
CID 51272125
N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methyl-2-oxabicyclo[3.1.1]hept-4-en-4-yl)methylamino]acetamide;molecular hydrogen
CID 176581326

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(3-ethylphenyl)-2-pyridinyl]-2-methylpropan-1-one;N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2,2-dimethylpropanamide;ethane?
The IUPAC name of 1-[3-amino-5-(3-ethylphenyl)-2-pyridinyl]-2-methylpropan-1-one;N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2,2-dimethylpropanamide;ethane (CID 176578543) is 1-[3-amino-5-(3-ethylphenyl)-2-pyridinyl]-2-methylpropan-1-one;N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2,2-dimethylpropanamide;ethane.
What is the SMILES notation for 1-[3-amino-5-(3-ethylphenyl)-2-pyridinyl]-2-methylpropan-1-one;N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2,2-dimethylpropanamide;ethane?
The canonical SMILES for 1-[3-amino-5-(3-ethylphenyl)-2-pyridinyl]-2-methylpropan-1-one;N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2,2-dimethylpropanamide;ethane is CC.CC(C)C(=O)C(NC(=O)C(C)(C)C)C1CCCCC1.CCc1cccc(-c2cnc(C(=O)C(C)C)c(N)c2)c1.
What is the InChIKey of 1-[3-amino-5-(3-ethylphenyl)-2-pyridinyl]-2-methylpropan-1-one;N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2,2-dimethylpropanamide;ethane?
The InChIKey is LSALUCTXYBQUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O.C16H29NO2.C2H6/c1-4-12-6-5-7-13(8-12)14-9-15(18)16(19-10-14)17(20)11(2)3;1-11(2)14(18)13(12-9-7-6-8-10-12)17-15(19)16(3,4)5;1-2/h5-11H,4,18H2,1-3H3;11-13H,6-10H2,1-5H3,(H,17,19);1-2H3.
What are the key properties of 1-[3-amino-5-(3-ethylphenyl)-2-pyridinyl]-2-methylpropan-1-one;N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2,2-dimethylpropanamide;ethane?
1-[3-amino-5-(3-ethylphenyl)-2-pyridinyl]-2-methylpropan-1-one;N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2,2-dimethylpropanamide;ethane has a molecular weight of 565.84 g/mol, XLogP of 8.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(3-ethylphenyl)-2-pyridinyl]-2-methylpropan-1-one;N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2,2-dimethylpropanamide;ethane is sourced from PubChem (CID 176578543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).