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

C18H17ClN2O2 — CID 8698699

IUPAC4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C18H17ClN2O2/c1-21(2)18(23)14-7-10-15(11-8-14)20-17(22)12-9-13-5-3-4-6-16(13)19/h3-12H,1-2H3,(H,20,22)/b12-9+
InChIKeyPEQPNAVTQFGDQU-FMIVXFBMSA-N
MW328.80 g/mol
LogP3.69
Rot. Bonds4

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

4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide (PubChem CID 8698699) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
PubChem CID8698699
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C18H17ClN2O2/c1-21(2)18(23)14-7-10-15(11-8-14)20-17(22)12-9-13-5-3-4-6-16(13)19/h3-12H,1-2H3,(H,20,22)/b12-9+
InChIKeyPEQPNAVTQFGDQU-FMIVXFBMSA-N
XLogP3.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.69
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

4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 17231506
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-ethyl-N-naphthalen-1-ylbenzamide
CID 6234760
propan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate
CID 5098902
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[2-(diethylamino)ethyl]benzamide
CID 17229720
(E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide
CID 6242476
(E)-3-(2-chlorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 966048
(E)-3-(2-chlorophenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 108763700
N-butan-2-yl-4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide
CID 17201182
3-(2-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692551
N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide
CID 4506938
(E)-3-(2-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692552
2-chloro-N-[4-(dimethylcarbamoyl)phenyl]benzamide
CID 8698586

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide (CID 8698699) is 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1.
What is the InChIKey of 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide?
The InChIKey is PEQPNAVTQFGDQU-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-21(2)18(23)14-7-10-15(11-8-14)20-17(22)12-9-13-5-3-4-6-16(13)19/h3-12H,1-2H3,(H,20,22)/b12-9+.
What are the key properties of 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide?
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 328.80 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 8698699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).