2-[(N-(2-chloroacetyl)-4-cyclohexylanilino)methyl]-3,3-dimethylbutanoic acid

C21H30ClNO3 — CID 23371172

IUPAC2-[(N-(2-chloroacetyl)-4-cyclohexylanilino)methyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(CN(C(=O)CCl)c1ccc(C2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C21H30ClNO3/c1-21(2,3)18(20(25)26)14-23(19(24)13-22)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h9-12,15,18H,4-8,13-14H2,1-3H3,(H,25,26)
InChIKeyJETXQCHFYTYFRQ-UHFFFAOYSA-N
MW379.93 g/mol
LogP5.05
Rot. Bonds6

About 2-[(N-(2-chloroacetyl)-4-cyclohexylanilino)methyl]-3,3-dimethylbutanoic acid

2-[(N-(2-chloroacetyl)-4-cyclohexylanilino)methyl]-3,3-dimethylbutanoic acid (PubChem CID 23371172) has the molecular formula C21H30ClNO3 and a molecular weight of 379.93 g/mol. Its IUPAC name is 2-[(N-(2-chloroacetyl)-4-cyclohexylanilino)methyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(N-(2-chloroacetyl)-4-cyclohexylanilino)methyl]-3,3-dimethylbutanoic acid
PubChem CID23371172
Molecular FormulaC21H30ClNO3
Molecular Weight379.93 g/mol
Exact Mass379.19
IUPAC Name2-[(N-(2-chloroacetyl)-4-cyclohexylanilino)methyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(CN(C(=O)CCl)c1ccc(C2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C21H30ClNO3/c1-21(2,3)18(20(25)26)14-23(19(24)13-22)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h9-12,15,18H,4-8,13-14H2,1-3H3,(H,25,26)
InChIKeyJETXQCHFYTYFRQ-UHFFFAOYSA-N
XLogP5.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.93
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(N-(2-chloroacetyl)-4-cyclohexylanilino)methyl]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

1-(4-Sec-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2926992
1-(4-Isopropylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 3151003
1-(4-Tert-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 618901
1-[4-[2-(3-Fluorophenyl)pentyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 69791298
(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 6926308
(3R)-1-(4-tert-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 6926310
4-(N-acetyl-2-phenylanilino)butanoic acid
CID 20298445
7-[4-[2-Chloroethyl(ethyl)amino]phenyl]heptanoic acid
CID 21837183
1-(4-Cyclohexylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 22115931
5-Oxo-1-(4-pentylphenyl)pyrrolidine-3-carboxylic acid
CID 22115939
1-(4-Hexylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 22116017
N-[2-(4-tert-butylcyclohexyl)phenyl]-2-chloro-N-(2-hydroxyethyl)acetamide
CID 23142784

Frequently Asked Questions

What is the IUPAC name of 2-[(N-(2-chloroacetyl)-4-cyclohexylanilino)methyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(N-(2-chloroacetyl)-4-cyclohexylanilino)methyl]-3,3-dimethylbutanoic acid (CID 23371172) is 2-[(N-(2-chloroacetyl)-4-cyclohexylanilino)methyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(N-(2-chloroacetyl)-4-cyclohexylanilino)methyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(N-(2-chloroacetyl)-4-cyclohexylanilino)methyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(CN(C(=O)CCl)c1ccc(C2CCCCC2)cc1)C(=O)O.
What is the InChIKey of 2-[(N-(2-chloroacetyl)-4-cyclohexylanilino)methyl]-3,3-dimethylbutanoic acid?
The InChIKey is JETXQCHFYTYFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClNO3/c1-21(2,3)18(20(25)26)14-23(19(24)13-22)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h9-12,15,18H,4-8,13-14H2,1-3H3,(H,25,26).
What are the key properties of 2-[(N-(2-chloroacetyl)-4-cyclohexylanilino)methyl]-3,3-dimethylbutanoic acid?
2-[(N-(2-chloroacetyl)-4-cyclohexylanilino)methyl]-3,3-dimethylbutanoic acid has a molecular weight of 379.93 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-(2-chloroacetyl)-4-cyclohexylanilino)methyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 23371172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).