(2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate

C19H20ClNO3 — CID 2493229

IUPAC(2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
SMILESCc1cccc(C)c1OC(=O)CCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO3/c1-13-5-3-6-14(2)18(13)24-17(22)7-4-12-21-19(23)15-8-10-16(20)11-9-15/h3,5-6,8-11H,4,7,12H2,1-2H3,(H,21,23)
InChIKeyRTGJULSDHBKXJU-UHFFFAOYSA-N
MW345.83 g/mol
LogP4.07
Rot. Bonds6

About (2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate

(2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate (PubChem CID 2493229) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
PubChem CID2493229
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name(2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
SMILESCc1cccc(C)c1OC(=O)CCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO3/c1-13-5-3-6-14(2)18(13)24-17(22)7-4-12-21-19(23)15-8-10-16(20)11-9-15/h3,5-6,8-11H,4,7,12H2,1-2H3,(H,21,23)
InChIKeyRTGJULSDHBKXJU-UHFFFAOYSA-N
XLogP4.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 18279335
(4-propoxyphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 26197497
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 32698206
[2-(methylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 4795054
(2,6-dimethylphenyl) 4-aminobutanoate
CID 67242908
4-chloro-N-[8-[(4-chlorobenzoyl)amino]octyl]benzamide
CID 3606775
[2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 78762583
3-(6-methyl-2-pyridinyl)propyl 4-[(4-chlorobenzoyl)amino]butanoate
CID 78769337
methyl 4-benzamidobutanoate
CID 13197711
4-chloro-N-[4-[(3-methyl-2-pyridinyl)amino]-4-oxobutyl]benzamide
CID 18107028
4-chloro-N-(5-hydroxypentyl)benzamide
CID 107318437
(2-methylphenyl) 2-[(4-chlorobenzoyl)amino]acetate
CID 110670281

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate?
The IUPAC name of (2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate (CID 2493229) is (2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for (2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate?
The canonical SMILES for (2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate is Cc1cccc(C)c1OC(=O)CCCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate?
The InChIKey is RTGJULSDHBKXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-13-5-3-6-14(2)18(13)24-17(22)7-4-12-21-19(23)15-8-10-16(20)11-9-15/h3,5-6,8-11H,4,7,12H2,1-2H3,(H,21,23).
What are the key properties of (2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate?
(2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate has a molecular weight of 345.83 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 2493229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).