3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide

C18H16Cl2N2O2 — CID 29331413

IUPAC3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H16Cl2N2O2/c1-22(2)18(24)13-4-3-5-14(11-13)21-17(23)9-7-12-6-8-15(19)16(20)10-12/h3-11H,1-2H3,(H,21,23)/b9-7+
InChIKeyLJFVMVJXDNEGKR-VQHVLOKHSA-N
MW363.24 g/mol
LogP4.35
Rot. Bonds4

About 3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide

3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide (PubChem CID 29331413) has the molecular formula C18H16Cl2N2O2 and a molecular weight of 363.24 g/mol. Its IUPAC name is 3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
PubChem CID29331413
Molecular FormulaC18H16Cl2N2O2
Molecular Weight363.24 g/mol
Exact Mass362.06
IUPAC Name3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H16Cl2N2O2/c1-22(2)18(24)13-4-3-5-14(11-13)21-17(23)9-7-12-6-8-15(19)16(20)10-12/h3-11H,1-2H3,(H,21,23)/b9-7+
InChIKeyLJFVMVJXDNEGKR-VQHVLOKHSA-N
XLogP4.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 32852031
3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079
N,N-dimethyl-3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]benzamide
CID 33159074
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4181122
N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17231938
3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 32849699
3-(3,4-dichlorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 3485585
4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 134052074
(E)-3-(3,4-dichlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
CID 108768470
4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide
CID 8503699
3-(3-chlorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 3527229
N-(5-acetamido-2-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 75842434

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide (CID 29331413) is 3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide?
The InChIKey is LJFVMVJXDNEGKR-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2/c1-22(2)18(24)13-4-3-5-14(11-13)21-17(23)9-7-12-6-8-15(19)16(20)10-12/h3-11H,1-2H3,(H,21,23)/b9-7+.
What are the key properties of 3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide?
3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 363.24 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 29331413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).