(E)-3-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

C22H22ClN3O3 — CID 24625709

IUPAC(E)-3-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCOc1cc(OC)cc(C(NC(=O)/C=C/c2ccc(Cl)cc2)c2nccn2C)c1
InChIInChI=1S/C22H22ClN3O3/c1-26-11-10-24-22(26)21(16-12-18(28-2)14-19(13-16)29-3)25-20(27)9-6-15-4-7-17(23)8-5-15/h4-14,21H,1-3H3,(H,25,27)/b9-6+
InChIKeySOJZXRHPKBBPGL-RMKNXTFCSA-N
MW411.89 g/mol
LogP4.01
Rot. Bonds7

About (E)-3-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (PubChem CID 24625709) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
PubChem CID24625709
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name(E)-3-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCOc1cc(OC)cc(C(NC(=O)/C=C/c2ccc(Cl)cc2)c2nccn2C)c1
InChIInChI=1S/C22H22ClN3O3/c1-26-11-10-24-22(26)21(16-12-18(28-2)14-19(13-16)29-3)25-20(27)9-6-15-4-7-17(23)8-5-15/h4-14,21H,1-3H3,(H,25,27)/b9-6+
InChIKeySOJZXRHPKBBPGL-RMKNXTFCSA-N
XLogP4.01
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.01
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)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-phenylprop-2-enamide
CID 18283783
(E)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 18292461
(E)-3-(3,5-dimethoxyphenyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
CID 24523288
(E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 43016440
(E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9247948
2-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 18103829
tert-butyl N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamate
CID 95318789
(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55454127
1-(3-chlorophenyl)-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 17492515
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55454273
2-(3-chlorophenoxy)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 55456727
(E)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(furan-2-yl)prop-2-enamide
CID 46629130

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (CID 24625709) is (E)-3-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is COc1cc(OC)cc(C(NC(=O)/C=C/c2ccc(Cl)cc2)c2nccn2C)c1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The InChIKey is SOJZXRHPKBBPGL-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-26-11-10-24-22(26)21(16-12-18(28-2)14-19(13-16)29-3)25-20(27)9-6-15-4-7-17(23)8-5-15/h4-14,21H,1-3H3,(H,25,27)/b9-6+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide has a molecular weight of 411.89 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 24625709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).