7-[butanoyl-[[4-(1-hydroxyhexyl)phenyl]methyl]amino]heptanoic acid

C24H39NO4 — CID 22247006

IUPAC7-[butanoyl-[[4-(1-hydroxyhexyl)phenyl]methyl]amino]heptanoic acid
SMILESCCCCCC(O)c1ccc(CN(CCCCCCC(=O)O)C(=O)CCC)cc1
InChIInChI=1S/C24H39NO4/c1-3-5-8-12-22(26)21-16-14-20(15-17-21)19-25(23(27)11-4-2)18-10-7-6-9-13-24(28)29/h14-17,22,26H,3-13,18-19H2,1-2H3,(H,28,29)
InChIKeyHKXOHYWYPOBKDX-UHFFFAOYSA-N
MW405.58 g/mol
LogP5.46
Rot. Bonds16

About 7-[butanoyl-[[4-(1-hydroxyhexyl)phenyl]methyl]amino]heptanoic acid

7-[butanoyl-[[4-(1-hydroxyhexyl)phenyl]methyl]amino]heptanoic acid (PubChem CID 22247006) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is 7-[butanoyl-[[4-(1-hydroxyhexyl)phenyl]methyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[butanoyl-[[4-(1-hydroxyhexyl)phenyl]methyl]amino]heptanoic acid
PubChem CID22247006
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Name7-[butanoyl-[[4-(1-hydroxyhexyl)phenyl]methyl]amino]heptanoic acid
SMILESCCCCCC(O)c1ccc(CN(CCCCCCC(=O)O)C(=O)CCC)cc1
InChIInChI=1S/C24H39NO4/c1-3-5-8-12-22(26)21-16-14-20(15-17-21)19-25(23(27)11-4-2)18-10-7-6-9-13-24(28)29/h14-17,22,26H,3-13,18-19H2,1-2H3,(H,28,29)
InChIKeyHKXOHYWYPOBKDX-UHFFFAOYSA-N
XLogP5.46
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-((R)-2-((S)-3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl)ethyl)benzoate
CID 10291963
4-(2-((R)-2-((S)-3-hydroxyhept-1-enyl)-5-oxopyrrolidin-1-yl)ethyl)benzoate
CID 44442327
4-[2-[(2R)-2-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 44455084
4-[2-[(2R)-2-[(E,3S)-3-hydroxynon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 44455236
7-{[4-(1-Hydroxy-hexyl)-benzyl]-methanesulfonyl-amino}-heptanoic acid
CID 10223499
2-[3-[[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 10271903
7-{(R)-2-[(E)-(S)-3-Hydroxy-4-(3-methoxymethyl-phenyl)-but-1-enyl]-6-oxo-piperidin-1-yl}-heptanoic acid
CID 11742697
7-(N-(4-(1-hydroxypentyl)benzyl)methylsulfonamido)heptanoic acid
CID 22246895
7-[(R)-2-((E)-3-Hydroxy-4-phenyl-but-1-enyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44269544
7-[(R)-2-((E)-3-Hydroxy-4-methyl-4-phenyl-pent-1-enyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44269568
4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 44455115
4-[2-[(2R)-2-[(E,3S)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 44455157

Frequently Asked Questions

What is the IUPAC name of 7-[butanoyl-[[4-(1-hydroxyhexyl)phenyl]methyl]amino]heptanoic acid?
The IUPAC name of 7-[butanoyl-[[4-(1-hydroxyhexyl)phenyl]methyl]amino]heptanoic acid (CID 22247006) is 7-[butanoyl-[[4-(1-hydroxyhexyl)phenyl]methyl]amino]heptanoic acid.
What is the SMILES notation for 7-[butanoyl-[[4-(1-hydroxyhexyl)phenyl]methyl]amino]heptanoic acid?
The canonical SMILES for 7-[butanoyl-[[4-(1-hydroxyhexyl)phenyl]methyl]amino]heptanoic acid is CCCCCC(O)c1ccc(CN(CCCCCCC(=O)O)C(=O)CCC)cc1.
What is the InChIKey of 7-[butanoyl-[[4-(1-hydroxyhexyl)phenyl]methyl]amino]heptanoic acid?
The InChIKey is HKXOHYWYPOBKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO4/c1-3-5-8-12-22(26)21-16-14-20(15-17-21)19-25(23(27)11-4-2)18-10-7-6-9-13-24(28)29/h14-17,22,26H,3-13,18-19H2,1-2H3,(H,28,29).
What are the key properties of 7-[butanoyl-[[4-(1-hydroxyhexyl)phenyl]methyl]amino]heptanoic acid?
7-[butanoyl-[[4-(1-hydroxyhexyl)phenyl]methyl]amino]heptanoic acid has a molecular weight of 405.58 g/mol, XLogP of 5.46, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[butanoyl-[[4-(1-hydroxyhexyl)phenyl]methyl]amino]heptanoic acid is sourced from PubChem (CID 22247006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).