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

C20H21N3O3 — CID 55380893

IUPACN-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(C)c2nc3ccccc3[nH]2)c(OC)c1
InChIInChI=1S/C20H21N3O3/c1-13(20-22-16-6-4-5-7-17(16)23-20)21-19(24)11-9-14-8-10-15(25-2)12-18(14)26-3/h4-13H,1-3H3,(H,21,24)(H,22,23)
InChIKeyUCIIQJOEEHXEBF-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.47
Rot. Bonds6

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

N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 55380893) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
PubChem CID55380893
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(C)c2nc3ccccc3[nH]2)c(OC)c1
InChIInChI=1S/C20H21N3O3/c1-13(20-22-16-6-4-5-7-17(16)23-20)21-19(24)11-9-14-8-10-15(25-2)12-18(14)26-3/h4-13H,1-3H3,(H,21,24)(H,22,23)
InChIKeyUCIIQJOEEHXEBF-UHFFFAOYSA-N
XLogP3.47
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.47
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-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,4-dimethoxyphenyl)acetamide
CID 18116436
(E)-3-(2,4-dimethoxyphenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide
CID 20744202
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-methoxybenzamide
CID 18116381
(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 8927993
(2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92920815
2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 82043566
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 18124163
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60592565
N-butan-2-yl-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3598582
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 2156760
(E)-3-(2,4-dimethoxyphenyl)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 9262378
(E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 8962953

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide (CID 55380893) is N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NC(C)c2nc3ccccc3[nH]2)c(OC)c1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is UCIIQJOEEHXEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13(20-22-16-6-4-5-7-17(16)23-20)21-19(24)11-9-14-8-10-15(25-2)12-18(14)26-3/h4-13H,1-3H3,(H,21,24)(H,22,23).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 351.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 55380893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).