(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide

C21H23N3O2 — CID 8927993

IUPAC(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)c1
InChIInChI=1S/C21H23N3O2/c1-14(2)20(21-22-17-9-4-5-10-18(17)23-21)24-19(25)12-11-15-7-6-8-16(13-15)26-3/h4-14,20H,1-3H3,(H,22,23)(H,24,25)/b12-11+/t20-/m0/s1
InChIKeyAWKSCMGMXNSBCA-SGWGQVFISA-N
MW349.43 g/mol
LogP4.10
Rot. Bonds6

About (E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide

(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide (PubChem CID 8927993) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide
PubChem CID8927993
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)c1
InChIInChI=1S/C21H23N3O2/c1-14(2)20(21-22-17-9-4-5-10-18(17)23-21)24-19(25)12-11-15-7-6-8-16(13-15)26-3/h4-14,20H,1-3H3,(H,22,23)(H,24,25)/b12-11+/t20-/m0/s1
InChIKeyAWKSCMGMXNSBCA-SGWGQVFISA-N
XLogP4.10
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 8927995
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-methoxybenzamide
CID 22695827
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 55380893
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-methoxyphenyl)acetamide
CID 51158115
(Z)-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-phenylbut-2-enamide
CID 60530217
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-methoxyphenoxy)acetamide
CID 51158137
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55939904
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-methoxybenzamide
CID 18116381
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-(4-methoxyphenyl)-5-oxopentanamide
CID 60543061
(E)-N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 55876430
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(2-methoxyphenyl)acetamide
CID 8928025
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide
CID 79252669

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide (CID 8927993) is (E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide is COc1cccc(/C=C/C(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)c1.
What is the InChIKey of (E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is AWKSCMGMXNSBCA-SGWGQVFISA-N. The full InChI is InChI=1S/C21H23N3O2/c1-14(2)20(21-22-17-9-4-5-10-18(17)23-21)24-19(25)12-11-15-7-6-8-16(13-15)26-3/h4-14,20H,1-3H3,(H,22,23)(H,24,25)/b12-11+/t20-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide?
(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 349.43 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 8927993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).