N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(1-phenylbenzimidazol-2-yl)propanamide

C27H26N4O2 — CID 56534481

IUPACN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(1-phenylbenzimidazol-2-yl)propanamide
SMILESCCOc1ccc(N(CCC#N)C(=O)CCc2nc3ccccc3n2-c2ccccc2)cc1
InChIInChI=1S/C27H26N4O2/c1-2-33-23-15-13-21(14-16-23)30(20-8-19-28)27(32)18-17-26-29-24-11-6-7-12-25(24)31(26)22-9-4-3-5-10-22/h3-7,9-16H,2,8,17-18,20H2,1H3
InChIKeyGCSFLEINZWSPRG-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.30
Rot. Bonds9

About N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(1-phenylbenzimidazol-2-yl)propanamide

N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(1-phenylbenzimidazol-2-yl)propanamide (PubChem CID 56534481) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(1-phenylbenzimidazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(1-phenylbenzimidazol-2-yl)propanamide
PubChem CID56534481
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC NameN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(1-phenylbenzimidazol-2-yl)propanamide
SMILESCCOc1ccc(N(CCC#N)C(=O)CCc2nc3ccccc3n2-c2ccccc2)cc1
InChIInChI=1S/C27H26N4O2/c1-2-33-23-15-13-21(14-16-23)30(20-8-19-28)27(32)18-17-26-29-24-11-6-7-12-25(24)31(26)22-9-4-3-5-10-22/h3-7,9-16H,2,8,17-18,20H2,1H3
InChIKeyGCSFLEINZWSPRG-UHFFFAOYSA-N
XLogP5.30
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl-[3-(1-phenylbenzimidazol-2-yl)propanoyl]amino]acetic acid
CID 119206156
N-(2-cyanoethyl)-3-(2,4-dimethylphenyl)-N-(4-ethoxyphenyl)propanamide
CID 56534475
N-(1-hydroxypropan-2-yl)-N-methyl-3-(1-phenylbenzimidazol-2-yl)propanamide
CID 109388365
N-(2-cyanoethyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
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N-(2-cyanoethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethoxyphenyl)propanamide
CID 56534575
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(4-propan-2-ylphenoxy)propanamide
CID 56572588
N-(2-cyanoethyl)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-phenylacetamide
CID 7246599
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate
CID 27803008
N-(2-cyanoethyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4799464
1-benzyl-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 56534094
1-benzyl-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-oxopyridine-3-carboxamide
CID 56572502
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 24565043

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(1-phenylbenzimidazol-2-yl)propanamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(1-phenylbenzimidazol-2-yl)propanamide (CID 56534481) is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(1-phenylbenzimidazol-2-yl)propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(1-phenylbenzimidazol-2-yl)propanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(1-phenylbenzimidazol-2-yl)propanamide is CCOc1ccc(N(CCC#N)C(=O)CCc2nc3ccccc3n2-c2ccccc2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(1-phenylbenzimidazol-2-yl)propanamide?
The InChIKey is GCSFLEINZWSPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-2-33-23-15-13-21(14-16-23)30(20-8-19-28)27(32)18-17-26-29-24-11-6-7-12-25(24)31(26)22-9-4-3-5-10-22/h3-7,9-16H,2,8,17-18,20H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(1-phenylbenzimidazol-2-yl)propanamide?
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(1-phenylbenzimidazol-2-yl)propanamide has a molecular weight of 438.53 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(1-phenylbenzimidazol-2-yl)propanamide is sourced from PubChem (CID 56534481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).