4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide

C28H27N5O — CID 11282348

IUPAC4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1
InChIInChI=1S/C28H27N5O/c1-20(2)32-28(34)26-13-12-24(14-27(26)23-6-4-3-5-7-23)31-17-25-16-30-19-33(25)18-22-10-8-21(15-29)9-11-22/h3-14,16,19-20,31H,17-18H2,1-2H3,(H,32,34)
InChIKeyCUAAFASTKMCRBA-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.22
Rot. Bonds8

About 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide

4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide (PubChem CID 11282348) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide
PubChem CID11282348
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1
InChIInChI=1S/C28H27N5O/c1-20(2)32-28(34)26-13-12-24(14-27(26)23-6-4-3-5-7-23)31-17-25-16-30-19-33(25)18-22-10-8-21(15-29)9-11-22/h3-14,16,19-20,31H,17-18H2,1-2H3,(H,32,34)
InChIKeyCUAAFASTKMCRBA-UHFFFAOYSA-N
XLogP5.22
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-{[(4-cyanophenyl)methyl]amino}-3-(1-methyl-1H-imidazol-5-yl)propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 10207204
N-{3-[4-(3-Azido-phenyl)-5-pyridin-4-yl-imidazol-1-yl]-propyl}-4-iodo-benzamide
CID 44404442
4-{5-[(4-Benzoyl-phenylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9952441
N-[2-(1H-imidazol-5-yl)ethyl]-4-phenylbenzamide
CID 7694012
4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 11631662
1-[2-(4-Cyano-benzylamino)-3-(3-methyl-3H-imidazol-4-YL)-propionyl]-5-naphthalen-1-YL-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
CID 5288261
1-[(2R)-3-(4-cyanophenyl)-2-{[(1-methyl-1H-imidazol-5-yl)methyl]amino}propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 23647734
1-[(2S)-3-(4-cyanophenyl)-2-{[(1-methyl-1H-imidazol-5-yl)methyl]amino}propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 23647735
4-[[5-[[[(4S)-2-(3-chlorophenyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 12017392
4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide
CID 71449607
N-[3-[(6R)-8-amino-1-(difluoromethyl)-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-cyanobenzamide
CID 155538806
4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N,N,2-trimethylbenzamide
CID 44563178

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide (CID 11282348) is 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1.
What is the InChIKey of 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide?
The InChIKey is CUAAFASTKMCRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-20(2)32-28(34)26-13-12-24(14-27(26)23-6-4-3-5-7-23)31-17-25-16-30-19-33(25)18-22-10-8-21(15-29)9-11-22/h3-14,16,19-20,31H,17-18H2,1-2H3,(H,32,34).
What are the key properties of 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide?
4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide has a molecular weight of 449.56 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 11282348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).