(E)-3-(4-acetamidophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]prop-2-enamide

C21H22N4O2 — CID 31296407

IUPAC(E)-3-(4-acetamidophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NCCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H22N4O2/c1-15(26)23-17-11-8-16(9-12-17)10-13-21(27)22-14-4-7-20-24-18-5-2-3-6-19(18)25-20/h2-3,5-6,8-13H,4,7,14H2,1H3,(H,22,27)(H,23,26)(H,24,25)/b13-10+
InChIKeyDYHADKIWSURDKO-JLHYYAGUSA-N
MW362.43 g/mol
LogP3.28
Rot. Bonds7

About (E)-3-(4-acetamidophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]prop-2-enamide

(E)-3-(4-acetamidophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]prop-2-enamide (PubChem CID 31296407) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (E)-3-(4-acetamidophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-acetamidophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]prop-2-enamide
PubChem CID31296407
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(E)-3-(4-acetamidophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NCCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H22N4O2/c1-15(26)23-17-11-8-16(9-12-17)10-13-21(27)22-14-4-7-20-24-18-5-2-3-6-19(18)25-20/h2-3,5-6,8-13H,4,7,14H2,1H3,(H,22,27)(H,23,26)(H,24,25)/b13-10+
InChIKeyDYHADKIWSURDKO-JLHYYAGUSA-N
XLogP3.28
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1083517
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide
CID 75030713
(E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 30359509
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 3507020
N-[5-(1H-benzimidazol-2-yl)pentyl]-2-methylprop-2-enamide
CID 18783633
trans-(1R,2R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylcyclopropane-1-carboxamide
CID 29303561
(E)-3-(4-acetamidophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
CID 31266525
N-[3-(1H-benzimidazol-2-yl)propyl]-4-methylbenzamide
CID 134032779
1-amino-N-[3-(1H-benzimidazol-2-yl)propyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119838245
3-amino-N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylbutanamide;dihydrochloride
CID 120502679
N-[3-(1H-benzimidazol-2-yl)propyl]-5-methyl-2H-triazole-4-carboxamide
CID 122564722

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetamidophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-acetamidophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]prop-2-enamide (CID 31296407) is (E)-3-(4-acetamidophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-acetamidophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-acetamidophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]prop-2-enamide is CC(=O)Nc1ccc(/C=C/C(=O)NCCCc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of (E)-3-(4-acetamidophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]prop-2-enamide?
The InChIKey is DYHADKIWSURDKO-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15(26)23-17-11-8-16(9-12-17)10-13-21(27)22-14-4-7-20-24-18-5-2-3-6-19(18)25-20/h2-3,5-6,8-13H,4,7,14H2,1H3,(H,22,27)(H,23,26)(H,24,25)/b13-10+.
What are the key properties of (E)-3-(4-acetamidophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]prop-2-enamide?
(E)-3-(4-acetamidophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]prop-2-enamide has a molecular weight of 362.43 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetamidophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]prop-2-enamide is sourced from PubChem (CID 31296407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).