(E)-3-(3-ethoxy-4-propoxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide

C23H27N3O3 — CID 55408526

IUPAC(E)-3-(3-ethoxy-4-propoxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)NCc2nc3ccccc3n2C)cc1OCC
InChIInChI=1S/C23H27N3O3/c1-4-14-29-20-12-10-17(15-21(20)28-5-2)11-13-23(27)24-16-22-25-18-8-6-7-9-19(18)26(22)3/h6-13,15H,4-5,14,16H2,1-3H3,(H,24,27)/b13-11+
InChIKeyXXKLQMUCOVAQCF-ACCUITESSA-N
MW393.49 g/mol
LogP4.09
Rot. Bonds9

About (E)-3-(3-ethoxy-4-propoxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide

(E)-3-(3-ethoxy-4-propoxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide (PubChem CID 55408526) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-4-propoxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-4-propoxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
PubChem CID55408526
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(E)-3-(3-ethoxy-4-propoxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)NCc2nc3ccccc3n2C)cc1OCC
InChIInChI=1S/C23H27N3O3/c1-4-14-29-20-12-10-17(15-21(20)28-5-2)11-13-23(27)24-16-22-25-18-8-6-7-9-19(18)26(22)3/h6-13,15H,4-5,14,16H2,1-3H3,(H,24,27)/b13-11+
InChIKeyXXKLQMUCOVAQCF-ACCUITESSA-N
XLogP4.09
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408547
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408629
N-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 78769846
N-[2-[[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide
CID 33317052
(E)-3-(3-ethoxy-4-propoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 134016624
(E)-3-(3,4-diethoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 30878649
(E)-N-benzyl-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 8713217
(E)-3-(3,4-diethoxyphenyl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9103990
3-(3,4-diethoxyphenyl)-N-propylprop-2-enamide
CID 102603082
N-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 78769813
(E)-N-[(3-ethoxyphenyl)methyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 98812303
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55440966

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-4-propoxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-ethoxy-4-propoxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide (CID 55408526) is (E)-3-(3-ethoxy-4-propoxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-ethoxy-4-propoxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-ethoxy-4-propoxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide is CCCOc1ccc(/C=C/C(=O)NCc2nc3ccccc3n2C)cc1OCC.
What is the InChIKey of (E)-3-(3-ethoxy-4-propoxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide?
The InChIKey is XXKLQMUCOVAQCF-ACCUITESSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-4-14-29-20-12-10-17(15-21(20)28-5-2)11-13-23(27)24-16-22-25-18-8-6-7-9-19(18)26(22)3/h6-13,15H,4-5,14,16H2,1-3H3,(H,24,27)/b13-11+.
What are the key properties of (E)-3-(3-ethoxy-4-propoxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide?
(E)-3-(3-ethoxy-4-propoxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide has a molecular weight of 393.49 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxy-4-propoxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 55408526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).