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

C18H18ClNO3 — CID 2679732

IUPAC(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C18H18ClNO3/c1-22-16-8-6-13(11-17(16)23-2)7-9-18(21)20-12-14-4-3-5-15(19)10-14/h3-11H,12H2,1-2H3,(H,20,21)/b9-7+
InChIKeyUQALMNWMCYDXGQ-VQHVLOKHSA-N
MW331.80 g/mol
LogP3.69
Rot. Bonds6

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

(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 2679732) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is (E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID2679732
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C18H18ClNO3/c1-22-16-8-6-13(11-17(16)23-2)7-9-18(21)20-12-14-4-3-5-15(19)10-14/h3-11H,12H2,1-2H3,(H,20,21)/b9-7+
InChIKeyUQALMNWMCYDXGQ-VQHVLOKHSA-N
XLogP3.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-acetamidophenyl)-N-[(3-chlorophenyl)methyl]prop-2-enamide
CID 51333626
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
(3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668773
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9456421
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590
(E)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 90129447
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 46808204
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253459
(E)-3-(4-chlorophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 7921016
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 9241150
3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 4796977

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 2679732) is (E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2cccc(Cl)c2)cc1OC.
What is the InChIKey of (E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is UQALMNWMCYDXGQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-22-16-8-6-13(11-17(16)23-2)7-9-18(21)20-12-14-4-3-5-15(19)10-14/h3-11H,12H2,1-2H3,(H,20,21)/b9-7+.
What are the key properties of (E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 331.80 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2679732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).