6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid

C19H28ClNO3 — CID 170776958

IUPAC6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid
SMILESCC(C)C(CCCCNC(=O)CCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C19H28ClNO3/c1-14(2)17(19(23)24)7-3-4-13-21-18(22)8-5-6-15-9-11-16(20)12-10-15/h9-12,14,17H,3-8,13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyBHRJEYAINUGEPK-UHFFFAOYSA-N
MW353.89 g/mol
LogP4.31
Rot. Bonds11

About 6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid

6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid (PubChem CID 170776958) has the molecular formula C19H28ClNO3 and a molecular weight of 353.89 g/mol. Its IUPAC name is 6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid.

Molecular Properties

Compound Name6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid
PubChem CID170776958
Molecular FormulaC19H28ClNO3
Molecular Weight353.89 g/mol
Exact Mass353.18
IUPAC Name6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid
SMILESCC(C)C(CCCCNC(=O)CCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C19H28ClNO3/c1-14(2)17(19(23)24)7-3-4-13-21-18(22)8-5-6-15-9-11-16(20)12-10-15/h9-12,14,17H,3-8,13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyBHRJEYAINUGEPK-UHFFFAOYSA-N
XLogP4.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 54.31
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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Related Compounds

6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid
CID 94966413
N-butyl-4-(4-chlorophenyl)butanamide
CID 110297621
4-(4-chlorophenyl)-N-[3-(methylamino)propyl]butanamide
CID 174351347
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508
N-[3-(4-chlorophenyl)propyl]-4-(methylamino)butanamide
CID 119764682
3-(4-chlorophenyl)-N-[(4S)-4-methylhex-5-enyl]propanamide
CID 142490411
2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid
CID 119252864
N-(2-aminopropyl)-4-(4-chlorophenyl)butanamide
CID 82354216
6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
CID 177080541
2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid
CID 115250406
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
CID 163386296

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid?
The IUPAC name of 6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid (CID 170776958) is 6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid.
What is the SMILES notation for 6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid?
The canonical SMILES for 6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid is CC(C)C(CCCCNC(=O)CCCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid?
The InChIKey is BHRJEYAINUGEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNO3/c1-14(2)17(19(23)24)7-3-4-13-21-18(22)8-5-6-15-9-11-16(20)12-10-15/h9-12,14,17H,3-8,13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid?
6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid has a molecular weight of 353.89 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid is sourced from PubChem (CID 170776958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).