2-[2-[(2-methylbenzoyl)amino]phenyl]butanoyl chloride

C18H18ClNO2 — CID 163807049

IUPAC2-[2-[(2-methylbenzoyl)amino]phenyl]butanoyl chloride
SMILESCCC(C(=O)Cl)c1ccccc1NC(=O)c1ccccc1C
InChIInChI=1S/C18H18ClNO2/c1-3-13(17(19)21)15-10-6-7-11-16(15)20-18(22)14-9-5-4-8-12(14)2/h4-11,13H,3H2,1-2H3,(H,20,22)
InChIKeyNJXMLKOAKHFSFE-UHFFFAOYSA-N
MW315.80 g/mol
LogP4.51
Rot. Bonds5

About 2-[2-[(2-methylbenzoyl)amino]phenyl]butanoyl chloride

2-[2-[(2-methylbenzoyl)amino]phenyl]butanoyl chloride (PubChem CID 163807049) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-[2-[(2-methylbenzoyl)amino]phenyl]butanoyl chloride.

Molecular Properties

Compound Name2-[2-[(2-methylbenzoyl)amino]phenyl]butanoyl chloride
PubChem CID163807049
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name2-[2-[(2-methylbenzoyl)amino]phenyl]butanoyl chloride
SMILESCCC(C(=O)Cl)c1ccccc1NC(=O)c1ccccc1C
InChIInChI=1S/C18H18ClNO2/c1-3-13(17(19)21)15-10-6-7-11-16(15)20-18(22)14-9-5-4-8-12(14)2/h4-11,13H,3H2,1-2H3,(H,20,22)
InChIKeyNJXMLKOAKHFSFE-UHFFFAOYSA-N
XLogP4.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-butan-2-ylphenyl)-2-fluoro-3-methylbenzamide
CID 80710438
2-methyl-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 4945880
N-[2-(1-oxo-1-phenylbutan-2-yl)phenyl]benzamide
CID 134947552
2-bromo-N-[2-[(1S)-1-hydroxypropyl]phenyl]benzamide
CID 7337857
N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methylbenzamide
CID 4941456
N-(2-chloro-3-fluorophenyl)-2-methylbenzamide
CID 3784219
3-amino-N-(2-butan-2-ylphenyl)-2-methylbenzamide
CID 83775668
3-amino-N-[2-[(2S)-butan-2-yl]phenyl]-2-methylbenzamide
CID 97030400
N-(4-bromo-2-propan-2-ylphenyl)-2-methylbenzamide
CID 804702
2-methoxy-3-methyl-N-(2-propan-2-ylphenyl)benzamide
CID 17101838
2-methyl-N-(2-methyl-3-pyridinyl)benzamide
CID 71985815
N-(1-chlorobutan-2-yl)-2-methylbenzamide
CID 114294187

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylbenzoyl)amino]phenyl]butanoyl chloride?
The IUPAC name of 2-[2-[(2-methylbenzoyl)amino]phenyl]butanoyl chloride (CID 163807049) is 2-[2-[(2-methylbenzoyl)amino]phenyl]butanoyl chloride.
What is the SMILES notation for 2-[2-[(2-methylbenzoyl)amino]phenyl]butanoyl chloride?
The canonical SMILES for 2-[2-[(2-methylbenzoyl)amino]phenyl]butanoyl chloride is CCC(C(=O)Cl)c1ccccc1NC(=O)c1ccccc1C.
What is the InChIKey of 2-[2-[(2-methylbenzoyl)amino]phenyl]butanoyl chloride?
The InChIKey is NJXMLKOAKHFSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-3-13(17(19)21)15-10-6-7-11-16(15)20-18(22)14-9-5-4-8-12(14)2/h4-11,13H,3H2,1-2H3,(H,20,22).
What are the key properties of 2-[2-[(2-methylbenzoyl)amino]phenyl]butanoyl chloride?
2-[2-[(2-methylbenzoyl)amino]phenyl]butanoyl chloride has a molecular weight of 315.80 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylbenzoyl)amino]phenyl]butanoyl chloride is sourced from PubChem (CID 163807049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).