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

C18H18ClNO3 — CID 9079335

IUPAC(E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2ccccc2Cl)cc(OC)c1
InChIInChI=1S/C18H18ClNO3/c1-22-15-9-13(10-16(11-15)23-2)7-8-18(21)20-12-14-5-3-4-6-17(14)19/h3-11H,12H2,1-2H3,(H,20,21)/b8-7+
InChIKeyUIKFTYQUBKCYGF-BQYQJAHWSA-N
MW331.80 g/mol
LogP3.69
Rot. Bonds6

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

(E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 9079335) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is (E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
PubChem CID9079335
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name(E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2ccccc2Cl)cc(OC)c1
InChIInChI=1S/C18H18ClNO3/c1-22-15-9-13(10-16(11-15)23-2)7-8-18(21)20-12-14-5-3-4-6-17(14)19/h3-11H,12H2,1-2H3,(H,20,21)/b8-7+
InChIKeyUIKFTYQUBKCYGF-BQYQJAHWSA-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

N-[(2-chlorophenyl)methyl]-3,5-dimethoxybenzamide
CID 881091
(E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 18090254
N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 4810781
(E)-N-[(2-chlorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 39896084
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 8869884
3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 4796977
(E)-3-(2,3-dichlorophenyl)-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide
CID 55595605
(E)-3-(3-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740186
1-[(2-chlorophenyl)methyl]-3-[2-(3,5-dimethoxyphenoxy)ethyl]urea
CID 112975628
(E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide
CID 24639576
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 46590061
N-[2-(3-chlorophenoxy)ethyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 55716988

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide (CID 9079335) is (E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCc2ccccc2Cl)cc(OC)c1.
What is the InChIKey of (E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is UIKFTYQUBKCYGF-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-22-15-9-13(10-16(11-15)23-2)7-8-18(21)20-12-14-5-3-4-6-17(14)19/h3-11H,12H2,1-2H3,(H,20,21)/b8-7+.
What are the key properties of (E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide?
(E)-N-[(2-chlorophenyl)methyl]-3-(3,5-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-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 9079335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).