N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C20H21N3O3 — CID 1083517

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCCc2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C20H21N3O3/c1-25-17-9-7-14(13-18(17)26-2)8-10-20(24)21-12-11-19-22-15-5-3-4-6-16(15)23-19/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyBVZMPEILYYRQQH-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.95
Rot. Bonds7

About N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 1083517) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID1083517
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCCc2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C20H21N3O3/c1-25-17-9-7-14(13-18(17)26-2)8-10-20(24)21-12-11-19-22-15-5-3-4-6-16(15)23-19/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyBVZMPEILYYRQQH-UHFFFAOYSA-N
XLogP2.95
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.95
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-(1H-benzimidazol-2-yl)ethyl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 3507020
(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-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 78769846
(E)-3-(4-acetamidophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]prop-2-enamide
CID 31296407
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
N-[2-(1H-benzimidazol-2-yl)ethyl]-3,5-dimethoxy-4-methylbenzamide
CID 30209564
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 5217365
N-[3-(1H-benzimidazol-2-yl)propyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 30358126
3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 123868458
3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
CID 3419575
(E)-3-(3,4-dimethoxyphenyl)-N-nonylprop-2-enamide
CID 6075607
2-(1H-benzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
CID 66526954

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 1083517) is N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NCCc2nc3ccccc3[nH]2)cc1OC.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is BVZMPEILYYRQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-25-17-9-7-14(13-18(17)26-2)8-10-20(24)21-12-11-19-22-15-5-3-4-6-16(15)23-19/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 351.41 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1083517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).