[3-(5-hydroxypentanoylamino)propylamino] benzoate

C15H22N2O4 — CID 126587234

IUPAC[3-(5-hydroxypentanoylamino)propylamino] benzoate
SMILESO=C(CCCCO)NCCCNOC(=O)c1ccccc1
InChIInChI=1S/C15H22N2O4/c18-12-5-4-9-14(19)16-10-6-11-17-21-15(20)13-7-2-1-3-8-13/h1-3,7-8,17-18H,4-6,9-12H2,(H,16,19)
InChIKeyJRFQRAUWFFEHDK-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.02
Rot. Bonds10

About [3-(5-hydroxypentanoylamino)propylamino] benzoate

[3-(5-hydroxypentanoylamino)propylamino] benzoate (PubChem CID 126587234) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is [3-(5-hydroxypentanoylamino)propylamino] benzoate.

Molecular Properties

Compound Name[3-(5-hydroxypentanoylamino)propylamino] benzoate
PubChem CID126587234
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name[3-(5-hydroxypentanoylamino)propylamino] benzoate
SMILESO=C(CCCCO)NCCCNOC(=O)c1ccccc1
InChIInChI=1S/C15H22N2O4/c18-12-5-4-9-14(19)16-10-6-11-17-21-15(20)13-7-2-1-3-8-13/h1-3,7-8,17-18H,4-6,9-12H2,(H,16,19)
InChIKeyJRFQRAUWFFEHDK-UHFFFAOYSA-N
XLogP1.02
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(5-hydroxypentylamino)-6-oxohexyl]benzamide
CID 110839273
N-(6-hydroxyhexyl)-5-oxo-5-phenylpentanamide
CID 108807536
(3-phenylpropylamino) benzoate
CID 87745139
[[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate
CID 569846
N-(6-hydroxyhexyl)-4-phenylsulfanylbutanamide
CID 103919353
N-(3-acetamidopropyl)-5-oxo-5-phenylpentanamide
CID 110354627
N-[6-(2-methoxyethylamino)-6-oxohexyl]benzamide
CID 110839208
5-bromo-N-(3-phenoxypropyl)pentanamide
CID 107909983
N-(4-hydroxybutyl)-5-phenylpent-3-enamide
CID 126824546
4-hydroxy-N-[4-(4-hydroxybutanoylamino)butyl]butanamide
CID 6611551
N-[4-oxo-4-(propylamino)butyl]benzamide
CID 78795088
[2-(difluoromethoxy)ethylamino] benzoate
CID 163530382

Frequently Asked Questions

What is the IUPAC name of [3-(5-hydroxypentanoylamino)propylamino] benzoate?
The IUPAC name of [3-(5-hydroxypentanoylamino)propylamino] benzoate (CID 126587234) is [3-(5-hydroxypentanoylamino)propylamino] benzoate.
What is the SMILES notation for [3-(5-hydroxypentanoylamino)propylamino] benzoate?
The canonical SMILES for [3-(5-hydroxypentanoylamino)propylamino] benzoate is O=C(CCCCO)NCCCNOC(=O)c1ccccc1.
What is the InChIKey of [3-(5-hydroxypentanoylamino)propylamino] benzoate?
The InChIKey is JRFQRAUWFFEHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c18-12-5-4-9-14(19)16-10-6-11-17-21-15(20)13-7-2-1-3-8-13/h1-3,7-8,17-18H,4-6,9-12H2,(H,16,19).
What are the key properties of [3-(5-hydroxypentanoylamino)propylamino] benzoate?
[3-(5-hydroxypentanoylamino)propylamino] benzoate has a molecular weight of 294.35 g/mol, XLogP of 1.02, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-hydroxypentanoylamino)propylamino] benzoate is sourced from PubChem (CID 126587234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).