(E)-N,N-bis(2-chloroethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide

C15H19Cl2NO3 — CID 11012991

IUPAC(E)-N,N-bis(2-chloroethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(CCCl)CCCl)c(OC)c1
InChIInChI=1S/C15H19Cl2NO3/c1-20-13-5-3-12(14(11-13)21-2)4-6-15(19)18(9-7-16)10-8-17/h3-6,11H,7-10H2,1-2H3/b6-4+
InChIKeyQNVWBKWNLGMXEA-GQCTYLIASA-N
MW332.23 g/mol
LogP3.02
Rot. Bonds8

About (E)-N,N-bis(2-chloroethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide

(E)-N,N-bis(2-chloroethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 11012991) has the molecular formula C15H19Cl2NO3 and a molecular weight of 332.23 g/mol. Its IUPAC name is (E)-N,N-bis(2-chloroethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N,N-bis(2-chloroethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
PubChem CID11012991
Molecular FormulaC15H19Cl2NO3
Molecular Weight332.23 g/mol
Exact Mass331.07
IUPAC Name(E)-N,N-bis(2-chloroethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(CCCl)CCCl)c(OC)c1
InChIInChI=1S/C15H19Cl2NO3/c1-20-13-5-3-12(14(11-13)21-2)4-6-15(19)18(9-7-16)10-8-17/h3-6,11H,7-10H2,1-2H3/b6-4+
InChIKeyQNVWBKWNLGMXEA-GQCTYLIASA-N
XLogP3.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
(E)-N-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 134015026
3-(2,4-dimethoxyphenyl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide
CID 72688480
(E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid
CID 82159207
1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one
CID 175699870
(4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 732877
3-(2,4-dimethoxyphenyl)-N-ethyl-N-[1-(4-methoxyphenyl)propan-2-yl]prop-2-enamide
CID 72689490
(2Z,4E)-5-(2,4-dimethoxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 1368846
(E)-3-(2,4-dimethoxyphenyl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 10131464
N-butan-2-yl-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3598582
(E)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 34984603
(E)-3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448321

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-bis(2-chloroethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N,N-bis(2-chloroethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide (CID 11012991) is (E)-N,N-bis(2-chloroethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N,N-bis(2-chloroethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N,N-bis(2-chloroethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)N(CCCl)CCCl)c(OC)c1.
What is the InChIKey of (E)-N,N-bis(2-chloroethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is QNVWBKWNLGMXEA-GQCTYLIASA-N. The full InChI is InChI=1S/C15H19Cl2NO3/c1-20-13-5-3-12(14(11-13)21-2)4-6-15(19)18(9-7-16)10-8-17/h3-6,11H,7-10H2,1-2H3/b6-4+.
What are the key properties of (E)-N,N-bis(2-chloroethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide?
(E)-N,N-bis(2-chloroethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 332.23 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-bis(2-chloroethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 11012991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).