(E)-3-(4-acetamidophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide

C21H22N4O2 — CID 31266525

IUPAC(E)-3-(4-acetamidophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NCCn2c(C)nc3ccccc32)cc1
InChIInChI=1S/C21H22N4O2/c1-15-23-19-5-3-4-6-20(19)25(15)14-13-22-21(27)12-9-17-7-10-18(11-8-17)24-16(2)26/h3-12H,13-14H2,1-2H3,(H,22,27)(H,24,26)/b12-9+
InChIKeyCMNGTFLFRPBEPM-FMIVXFBMSA-N
MW362.43 g/mol
LogP3.13
Rot. Bonds6

About (E)-3-(4-acetamidophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide

(E)-3-(4-acetamidophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide (PubChem CID 31266525) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (E)-3-(4-acetamidophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-acetamidophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
PubChem CID31266525
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(E)-3-(4-acetamidophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NCCn2c(C)nc3ccccc32)cc1
InChIInChI=1S/C21H22N4O2/c1-15-23-19-5-3-4-6-20(19)25(15)14-13-22-21(27)12-9-17-7-10-18(11-8-17)24-16(2)26/h3-12H,13-14H2,1-2H3,(H,22,27)(H,24,26)/b12-9+
InChIKeyCMNGTFLFRPBEPM-FMIVXFBMSA-N
XLogP3.13
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enamide
CID 71881679
(E)-3-(2,3-dichlorophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
CID 26444070
(E)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 26443980
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
CID 26443945
1-(4-acetylphenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]urea
CID 71898971
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
CID 55440681
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide
CID 78779154
3-(1,3-benzodioxol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide
CID 55520927
4-acetamido-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 134036907
5-acetamido-2-(methanesulfonamido)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 56516205
(E)-3-(4-acetamidophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]prop-2-enamide
CID 31296407
(2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 78968968

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetamidophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-acetamidophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide (CID 31266525) is (E)-3-(4-acetamidophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-acetamidophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-acetamidophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide is CC(=O)Nc1ccc(/C=C/C(=O)NCCn2c(C)nc3ccccc32)cc1.
What is the InChIKey of (E)-3-(4-acetamidophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide?
The InChIKey is CMNGTFLFRPBEPM-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15-23-19-5-3-4-6-20(19)25(15)14-13-22-21(27)12-9-17-7-10-18(11-8-17)24-16(2)26/h3-12H,13-14H2,1-2H3,(H,22,27)(H,24,26)/b12-9+.
What are the key properties of (E)-3-(4-acetamidophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide?
(E)-3-(4-acetamidophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide has a molecular weight of 362.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetamidophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 31266525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).