3-chloro-5-[[4-[methyl(prop-2-enoyl)amino]benzoyl]amino]benzamide

C18H16ClN3O3 — CID 166414265

IUPAC3-chloro-5-[[4-[methyl(prop-2-enoyl)amino]benzoyl]amino]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)Nc2cc(Cl)cc(C(N)=O)c2)cc1
InChIInChI=1S/C18H16ClN3O3/c1-3-16(23)22(2)15-6-4-11(5-7-15)18(25)21-14-9-12(17(20)24)8-13(19)10-14/h3-10H,1H2,2H3,(H2,20,24)(H,21,25)
InChIKeyDQFQXXSTWXLPND-UHFFFAOYSA-N
MW357.80 g/mol
LogP2.84
Rot. Bonds5

About 3-chloro-5-[[4-[methyl(prop-2-enoyl)amino]benzoyl]amino]benzamide

3-chloro-5-[[4-[methyl(prop-2-enoyl)amino]benzoyl]amino]benzamide (PubChem CID 166414265) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 3-chloro-5-[[4-[methyl(prop-2-enoyl)amino]benzoyl]amino]benzamide.

Molecular Properties

Compound Name3-chloro-5-[[4-[methyl(prop-2-enoyl)amino]benzoyl]amino]benzamide
PubChem CID166414265
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name3-chloro-5-[[4-[methyl(prop-2-enoyl)amino]benzoyl]amino]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)Nc2cc(Cl)cc(C(N)=O)c2)cc1
InChIInChI=1S/C18H16ClN3O3/c1-3-16(23)22(2)15-6-4-11(5-7-15)18(25)21-14-9-12(17(20)24)8-13(19)10-14/h3-10H,1H2,2H3,(H2,20,24)(H,21,25)
InChIKeyDQFQXXSTWXLPND-UHFFFAOYSA-N
XLogP2.84
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-amino-3-oxopropyl)phenyl]-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413861
N-(2,3-dimethylquinoxalin-6-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413609
N-(3-cyano-4-methoxyphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 167804046
N-(1,3-benzothiazol-5-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413965
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413722
N-(3-chloro-2-methoxyphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413859
N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413998
4-[methyl(prop-2-enoyl)amino]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 166413633
3,5-dichloro-N-[4-[methyl(phenyl)carbamoyl]phenyl]benzamide
CID 17230299
4-[methyl(prop-2-enoyl)amino]-N-(1-phenyltriazol-4-yl)benzamide
CID 166413727
5-N-[4-[(4-chlorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 118419632
4-N-tert-butyl-1-N-(3,5-dichlorophenyl)benzene-1,4-dicarboxamide
CID 109048535

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[4-[methyl(prop-2-enoyl)amino]benzoyl]amino]benzamide?
The IUPAC name of 3-chloro-5-[[4-[methyl(prop-2-enoyl)amino]benzoyl]amino]benzamide (CID 166414265) is 3-chloro-5-[[4-[methyl(prop-2-enoyl)amino]benzoyl]amino]benzamide.
What is the SMILES notation for 3-chloro-5-[[4-[methyl(prop-2-enoyl)amino]benzoyl]amino]benzamide?
The canonical SMILES for 3-chloro-5-[[4-[methyl(prop-2-enoyl)amino]benzoyl]amino]benzamide is C=CC(=O)N(C)c1ccc(C(=O)Nc2cc(Cl)cc(C(N)=O)c2)cc1.
What is the InChIKey of 3-chloro-5-[[4-[methyl(prop-2-enoyl)amino]benzoyl]amino]benzamide?
The InChIKey is DQFQXXSTWXLPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-3-16(23)22(2)15-6-4-11(5-7-15)18(25)21-14-9-12(17(20)24)8-13(19)10-14/h3-10H,1H2,2H3,(H2,20,24)(H,21,25).
What are the key properties of 3-chloro-5-[[4-[methyl(prop-2-enoyl)amino]benzoyl]amino]benzamide?
3-chloro-5-[[4-[methyl(prop-2-enoyl)amino]benzoyl]amino]benzamide has a molecular weight of 357.80 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[4-[methyl(prop-2-enoyl)amino]benzoyl]amino]benzamide is sourced from PubChem (CID 166414265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).