4-[4-(4-chlorophenyl)butylamino]-4-oxo-2-propan-2-ylbutanoic acid

C17H24ClNO3 — CID 18416219

IUPAC4-[4-(4-chlorophenyl)butylamino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(CC(=O)NCCCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C17H24ClNO3/c1-12(2)15(17(21)22)11-16(20)19-10-4-3-5-13-6-8-14(18)9-7-13/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyRFKTZUQXAKBTMW-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.53
Rot. Bonds9

About 4-[4-(4-chlorophenyl)butylamino]-4-oxo-2-propan-2-ylbutanoic acid

4-[4-(4-chlorophenyl)butylamino]-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 18416219) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)butylamino]-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)butylamino]-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID18416219
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name4-[4-(4-chlorophenyl)butylamino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(CC(=O)NCCCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C17H24ClNO3/c1-12(2)15(17(21)22)11-16(20)19-10-4-3-5-13-6-8-14(18)9-7-13/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyRFKTZUQXAKBTMW-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)butylamino]-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)butylamino]-4-oxo-2-propan-2-ylbutanoic acid (CID 18416219) is 4-[4-(4-chlorophenyl)butylamino]-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)butylamino]-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)butylamino]-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(CC(=O)NCCCCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 4-[4-(4-chlorophenyl)butylamino]-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is RFKTZUQXAKBTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-12(2)15(17(21)22)11-16(20)19-10-4-3-5-13-6-8-14(18)9-7-13/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[4-(4-chlorophenyl)butylamino]-4-oxo-2-propan-2-ylbutanoic acid?
4-[4-(4-chlorophenyl)butylamino]-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 325.84 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)butylamino]-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 18416219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).