N-(2-cyanoethyl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide

C28H24N6O — CID 11202013

IUPACN-(2-cyanoethyl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide
SMILESN#CCCNC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1
InChIInChI=1S/C28H24N6O/c29-13-4-14-32-28(35)26-12-11-24(15-27(26)23-5-2-1-3-6-23)33-18-25-17-31-20-34(25)19-22-9-7-21(16-30)8-10-22/h1-3,5-12,15,17,20,33H,4,14,18-19H2,(H,32,35)
InChIKeyQCIVONWRSKAXKG-UHFFFAOYSA-N
MW460.54 g/mol
LogP4.73
Rot. Bonds9

About N-(2-cyanoethyl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide

N-(2-cyanoethyl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide (PubChem CID 11202013) has the molecular formula C28H24N6O and a molecular weight of 460.54 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide
PubChem CID11202013
Molecular FormulaC28H24N6O
Molecular Weight460.54 g/mol
Exact Mass460.20
IUPAC NameN-(2-cyanoethyl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide
SMILESN#CCCNC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1
InChIInChI=1S/C28H24N6O/c29-13-4-14-32-28(35)26-12-11-24(15-27(26)23-5-2-1-3-6-23)33-18-25-17-31-20-34(25)19-22-9-7-21(16-30)8-10-22/h1-3,5-12,15,17,20,33H,4,14,18-19H2,(H,32,35)
InChIKeyQCIVONWRSKAXKG-UHFFFAOYSA-N
XLogP4.73
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
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
N-[3-[(6R)-8-amino-1-(difluoromethyl)-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-cyanobenzamide
CID 155538806
[1-(1H-Imidazol-4-ylmethyl)-1,2,3,5-tetrahydro-benzo[e][1,4]diazepin-4-yl]-naphthalen-1-yl-methanone
CID 9844957
4-{5-[(2-Oxo-3-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-1-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9889827
1-{3-[3-(4-Cyano-benzyl)-3H-imidazol-4-yl]-propionyl}-5-naphthalen-1-yl-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
CID 9982211

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide?
The IUPAC name of N-(2-cyanoethyl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide (CID 11202013) is N-(2-cyanoethyl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide?
The canonical SMILES for N-(2-cyanoethyl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide is N#CCCNC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1.
What is the InChIKey of N-(2-cyanoethyl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide?
The InChIKey is QCIVONWRSKAXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O/c29-13-4-14-32-28(35)26-12-11-24(15-27(26)23-5-2-1-3-6-23)33-18-25-17-31-20-34(25)19-22-9-7-21(16-30)8-10-22/h1-3,5-12,15,17,20,33H,4,14,18-19H2,(H,32,35).
What are the key properties of N-(2-cyanoethyl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide?
N-(2-cyanoethyl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide has a molecular weight of 460.54 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide is sourced from PubChem (CID 11202013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).