3-(3-chloro-4,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide

C20H18ClN3O3 — CID 76879101

IUPAC3-(3-chloro-4,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(-c3ncc[nH]3)cc2)cc(Cl)c1OC
InChIInChI=1S/C20H18ClN3O3/c1-26-17-12-13(11-16(21)19(17)27-2)3-8-18(25)24-15-6-4-14(5-7-15)20-22-9-10-23-20/h3-12H,1-2H3,(H,22,23)(H,24,25)
InChIKeyDVMPGSNAXAPGAW-UHFFFAOYSA-N
MW383.84 g/mol
LogP4.40
Rot. Bonds6

About 3-(3-chloro-4,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide

3-(3-chloro-4,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide (PubChem CID 76879101) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 3-(3-chloro-4,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-4,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide
PubChem CID76879101
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name3-(3-chloro-4,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(-c3ncc[nH]3)cc2)cc(Cl)c1OC
InChIInChI=1S/C20H18ClN3O3/c1-26-17-12-13(11-16(21)19(17)27-2)3-8-18(25)24-15-6-4-14(5-7-15)20-22-9-10-23-20/h3-12H,1-2H3,(H,22,23)(H,24,25)
InChIKeyDVMPGSNAXAPGAW-UHFFFAOYSA-N
XLogP4.40
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.40
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

3-(3,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide
CID 76879130
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide
CID 60613245
N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide
CID 26679759
methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 8764916
N-(4-phenylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78569110
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 9260464
(E)-N-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 807639
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
N-[3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide
CID 39676845
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 18289242
N-(4-propan-2-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3338109

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide?
The IUPAC name of 3-(3-chloro-4,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide (CID 76879101) is 3-(3-chloro-4,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-4,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(3-chloro-4,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide is COc1cc(C=CC(=O)Nc2ccc(-c3ncc[nH]3)cc2)cc(Cl)c1OC.
What is the InChIKey of 3-(3-chloro-4,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide?
The InChIKey is DVMPGSNAXAPGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-26-17-12-13(11-16(21)19(17)27-2)3-8-18(25)24-15-6-4-14(5-7-15)20-22-9-10-23-20/h3-12H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 3-(3-chloro-4,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide?
3-(3-chloro-4,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 383.84 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 76879101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).