4-chloro-N-methyl-N-[4-(prop-2-enoylamino)phenyl]benzamide

C17H15ClN2O2 — CID 166410939

IUPAC4-chloro-N-methyl-N-[4-(prop-2-enoylamino)phenyl]benzamide
SMILESC=CC(=O)Nc1ccc(N(C)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClN2O2/c1-3-16(21)19-14-8-10-15(11-9-14)20(2)17(22)12-4-6-13(18)7-5-12/h3-11H,1H2,2H3,(H,19,21)
InChIKeyVIHLNXQWQWRWSD-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.74
Rot. Bonds4

About 4-chloro-N-methyl-N-[4-(prop-2-enoylamino)phenyl]benzamide

4-chloro-N-methyl-N-[4-(prop-2-enoylamino)phenyl]benzamide (PubChem CID 166410939) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-[4-(prop-2-enoylamino)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-[4-(prop-2-enoylamino)phenyl]benzamide
PubChem CID166410939
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name4-chloro-N-methyl-N-[4-(prop-2-enoylamino)phenyl]benzamide
SMILESC=CC(=O)Nc1ccc(N(C)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClN2O2/c1-3-16(21)19-14-8-10-15(11-9-14)20(2)17(22)12-4-6-13(18)7-5-12/h3-11H,1H2,2H3,(H,19,21)
InChIKeyVIHLNXQWQWRWSD-UHFFFAOYSA-N
XLogP3.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.74
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-chloro-N-[4-(prop-2-enoylamino)phenyl]benzamide
CID 166410938
4-chloro-N-[4-(3-hydroxypropylcarbamoylamino)phenyl]-N-methylbenzamide
CID 60577488
4-chloro-N-[4-(cyclohexylcarbamoylamino)phenyl]-N-methylbenzamide
CID 60572957
N-(4-carbamothioylphenyl)-4-chloro-N-methylbenzamide
CID 62969966
4-chloro-N-[4-[(4-hydroxycyclohexyl)carbamoylamino]phenyl]-N-methylbenzamide
CID 60573055
4-chloro-N-[4-[[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]-N-methylbenzamide
CID 60577621
4-chloro-N-methyl-N-[4-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]phenyl]benzamide
CID 60577820
N-[4-[(4-chlorophenyl)-methylcarbamoyl]phenyl]-2-(4-methylphenyl)benzamide
CID 22010622
N-[4-(benzenesulfonamido)phenyl]-4-chloro-N-methylbenzamide
CID 47784348
3-[(4-chlorophenyl)carbamoylamino]-N-methyl-N-phenylbenzamide
CID 17227739
3-(4-chlorophenyl)-1-(4-hydroxyphenyl)-1-methylurea
CID 28740219
N-[4-[ethylsulfonyl(methyl)amino]phenyl]prop-2-enamide
CID 139018728

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-[4-(prop-2-enoylamino)phenyl]benzamide?
The IUPAC name of 4-chloro-N-methyl-N-[4-(prop-2-enoylamino)phenyl]benzamide (CID 166410939) is 4-chloro-N-methyl-N-[4-(prop-2-enoylamino)phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-methyl-N-[4-(prop-2-enoylamino)phenyl]benzamide?
The canonical SMILES for 4-chloro-N-methyl-N-[4-(prop-2-enoylamino)phenyl]benzamide is C=CC(=O)Nc1ccc(N(C)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-methyl-N-[4-(prop-2-enoylamino)phenyl]benzamide?
The InChIKey is VIHLNXQWQWRWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-3-16(21)19-14-8-10-15(11-9-14)20(2)17(22)12-4-6-13(18)7-5-12/h3-11H,1H2,2H3,(H,19,21).
What are the key properties of 4-chloro-N-methyl-N-[4-(prop-2-enoylamino)phenyl]benzamide?
4-chloro-N-methyl-N-[4-(prop-2-enoylamino)phenyl]benzamide has a molecular weight of 314.77 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-[4-(prop-2-enoylamino)phenyl]benzamide is sourced from PubChem (CID 166410939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).