3,3-dimethyl-4-[4-[2-[(4-methylphenyl)methyl-(5-prop-1-en-2-yl-2-pyridinyl)amino]ethyl]phenyl]butan-2-one

C30H36N2O — CID 142803051

IUPAC3,3-dimethyl-4-[4-[2-[(4-methylphenyl)methyl-(5-prop-1-en-2-yl-2-pyridinyl)amino]ethyl]phenyl]butan-2-one
SMILESC=C(C)c1ccc(N(CCc2ccc(CC(C)(C)C(C)=O)cc2)Cc2ccc(C)cc2)nc1
InChIInChI=1S/C30H36N2O/c1-22(2)28-15-16-29(31-20-28)32(21-27-9-7-23(3)8-10-27)18-17-25-11-13-26(14-12-25)19-30(5,6)24(4)33/h7-16,20H,1,17-19,21H2,2-6H3
InChIKeyLJAWMTCGNBRFAA-UHFFFAOYSA-N
MW440.63 g/mol
LogP6.83
Rot. Bonds10

About 3,3-dimethyl-4-[4-[2-[(4-methylphenyl)methyl-(5-prop-1-en-2-yl-2-pyridinyl)amino]ethyl]phenyl]butan-2-one

3,3-dimethyl-4-[4-[2-[(4-methylphenyl)methyl-(5-prop-1-en-2-yl-2-pyridinyl)amino]ethyl]phenyl]butan-2-one (PubChem CID 142803051) has the molecular formula C30H36N2O and a molecular weight of 440.63 g/mol. Its IUPAC name is 3,3-dimethyl-4-[4-[2-[(4-methylphenyl)methyl-(5-prop-1-en-2-yl-2-pyridinyl)amino]ethyl]phenyl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[4-[2-[(4-methylphenyl)methyl-(5-prop-1-en-2-yl-2-pyridinyl)amino]ethyl]phenyl]butan-2-one
PubChem CID142803051
Molecular FormulaC30H36N2O
Molecular Weight440.63 g/mol
Exact Mass440.28
IUPAC Name3,3-dimethyl-4-[4-[2-[(4-methylphenyl)methyl-(5-prop-1-en-2-yl-2-pyridinyl)amino]ethyl]phenyl]butan-2-one
SMILESC=C(C)c1ccc(N(CCc2ccc(CC(C)(C)C(C)=O)cc2)Cc2ccc(C)cc2)nc1
InChIInChI=1S/C30H36N2O/c1-22(2)28-15-16-29(31-20-28)32(21-27-9-7-23(3)8-10-27)18-17-25-11-13-26(14-12-25)19-30(5,6)24(4)33/h7-16,20H,1,17-19,21H2,2-6H3
InChIKeyLJAWMTCGNBRFAA-UHFFFAOYSA-N
XLogP6.83
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethyl-4-[4-[2-[(4-methylphenyl)methyl-(5-prop-1-en-2-yl-2-pyridinyl)amino]ethyl]phenyl]butan-2-one with MolForge

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Related Compounds

3,3-dimethyl-4-(4-methylphenyl)butan-2-one
CID 15767343
N,N-diethyl-5-prop-1-en-2-ylpyridin-2-amine;ethane
CID 142541478
2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 142803223
ethyl 2-[4-[2-[(5-formyl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoate
CID 59643273
N-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-2-amine
CID 69099784
2-methyl-2-[[4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 59758953
N-[6-[benzyl(ethyl)amino]-3-pyridinyl]-4-methylbenzamide
CID 113012579
N-(4-methylphenyl)-5-prop-1-en-2-ylpyridine-2-carboxamide
CID 123868777
2-[4-[2-[[5-(2-chlorophenyl)-2-pyridinyl]-[[4-(1,1-difluoroprop-2-enyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 162579076
4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 138607148
6-[benzyl(ethyl)amino]-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 109157535
6-[methyl-[(4-methylphenyl)methyl]amino]pyridine-3-carboximidamide
CID 28799322

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[4-[2-[(4-methylphenyl)methyl-(5-prop-1-en-2-yl-2-pyridinyl)amino]ethyl]phenyl]butan-2-one?
The IUPAC name of 3,3-dimethyl-4-[4-[2-[(4-methylphenyl)methyl-(5-prop-1-en-2-yl-2-pyridinyl)amino]ethyl]phenyl]butan-2-one (CID 142803051) is 3,3-dimethyl-4-[4-[2-[(4-methylphenyl)methyl-(5-prop-1-en-2-yl-2-pyridinyl)amino]ethyl]phenyl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[4-[2-[(4-methylphenyl)methyl-(5-prop-1-en-2-yl-2-pyridinyl)amino]ethyl]phenyl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-4-[4-[2-[(4-methylphenyl)methyl-(5-prop-1-en-2-yl-2-pyridinyl)amino]ethyl]phenyl]butan-2-one is C=C(C)c1ccc(N(CCc2ccc(CC(C)(C)C(C)=O)cc2)Cc2ccc(C)cc2)nc1.
What is the InChIKey of 3,3-dimethyl-4-[4-[2-[(4-methylphenyl)methyl-(5-prop-1-en-2-yl-2-pyridinyl)amino]ethyl]phenyl]butan-2-one?
The InChIKey is LJAWMTCGNBRFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O/c1-22(2)28-15-16-29(31-20-28)32(21-27-9-7-23(3)8-10-27)18-17-25-11-13-26(14-12-25)19-30(5,6)24(4)33/h7-16,20H,1,17-19,21H2,2-6H3.
What are the key properties of 3,3-dimethyl-4-[4-[2-[(4-methylphenyl)methyl-(5-prop-1-en-2-yl-2-pyridinyl)amino]ethyl]phenyl]butan-2-one?
3,3-dimethyl-4-[4-[2-[(4-methylphenyl)methyl-(5-prop-1-en-2-yl-2-pyridinyl)amino]ethyl]phenyl]butan-2-one has a molecular weight of 440.63 g/mol, XLogP of 6.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[4-[2-[(4-methylphenyl)methyl-(5-prop-1-en-2-yl-2-pyridinyl)amino]ethyl]phenyl]butan-2-one is sourced from PubChem (CID 142803051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).