6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid

C15H21ClN2O3 — CID 65289552

IUPAC6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid
SMILESCC(CCNCC(=O)Nc1ccc(Cl)cc1)CCC(=O)O
InChIInChI=1S/C15H21ClN2O3/c1-11(2-7-15(20)21)8-9-17-10-14(19)18-13-5-3-12(16)4-6-13/h3-6,11,17H,2,7-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyMRWAWIJJEOWHLQ-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.76
Rot. Bonds9

About 6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid

6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid (PubChem CID 65289552) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid
PubChem CID65289552
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid
SMILESCC(CCNCC(=O)Nc1ccc(Cl)cc1)CCC(=O)O
InChIInChI=1S/C15H21ClN2O3/c1-11(2-7-15(20)21)8-9-17-10-14(19)18-13-5-3-12(16)4-6-13/h3-6,11,17H,2,7-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyMRWAWIJJEOWHLQ-UHFFFAOYSA-N
XLogP2.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65289979
4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid
CID 65287842
4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid
CID 43473710
2-[2-(4-chlorophenyl)ethylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 109002847
N-(4-chlorophenyl)-2-[(3-methyl-2-propan-2-ylbutyl)amino]acetamide
CID 102905399
2-[2-(4-chlorophenyl)ethylamino]-N-(4-methylphenyl)acetamide
CID 60647462
2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethylphenyl)acetamide
CID 109002843
4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid
CID 65289786
6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid
CID 65289912
N-(4-chlorophenyl)-2-(2-ethylbutylamino)acetamide
CID 115592340
6-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65287399
N-(4-chlorophenyl)-2-[(2-hydroxy-2-phenylethyl)amino]acetamide
CID 43389783

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid?
The IUPAC name of 6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid (CID 65289552) is 6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid?
The canonical SMILES for 6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid is CC(CCNCC(=O)Nc1ccc(Cl)cc1)CCC(=O)O.
What is the InChIKey of 6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid?
The InChIKey is MRWAWIJJEOWHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-11(2-7-15(20)21)8-9-17-10-14(19)18-13-5-3-12(16)4-6-13/h3-6,11,17H,2,7-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid?
6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid has a molecular weight of 312.80 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid is sourced from PubChem (CID 65289552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).