6-[benzyl(propyl)amino]-6-oxohexanoic acid

C16H23NO3 — CID 43579947

IUPAC6-[benzyl(propyl)amino]-6-oxohexanoic acid
SMILESCCCN(Cc1ccccc1)C(=O)CCCCC(=O)O
InChIInChI=1S/C16H23NO3/c1-2-12-17(13-14-8-4-3-5-9-14)15(18)10-6-7-11-16(19)20/h3-5,8-9H,2,6-7,10-13H2,1H3,(H,19,20)
InChIKeyZBBHIUSQCWOMIS-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.07
Rot. Bonds9

About 6-[benzyl(propyl)amino]-6-oxohexanoic acid

6-[benzyl(propyl)amino]-6-oxohexanoic acid (PubChem CID 43579947) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 6-[benzyl(propyl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[benzyl(propyl)amino]-6-oxohexanoic acid
PubChem CID43579947
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name6-[benzyl(propyl)amino]-6-oxohexanoic acid
SMILESCCCN(Cc1ccccc1)C(=O)CCCCC(=O)O
InChIInChI=1S/C16H23NO3/c1-2-12-17(13-14-8-4-3-5-9-14)15(18)10-6-7-11-16(19)20/h3-5,8-9H,2,6-7,10-13H2,1H3,(H,19,20)
InChIKeyZBBHIUSQCWOMIS-UHFFFAOYSA-N
XLogP3.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
4-amino-N-benzyl-N-propylbutanamide
CID 43588666
6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid
CID 60948107
N-benzyl-N-(2-phenylethyl)pentanamide
CID 112791262
N-(3-aminopropyl)-N-benzylhexanamide
CID 107366146
5-[(3-amino-3-oxopropyl)-benzylamino]-5-oxopentanoic acid
CID 28642443
N-benzyl-N-butyl-4-hydroxybutanamide
CID 139706995
N,N'-dibenzyl-N,N'-diethylpentanediamide
CID 68902262
N-benzyl-5-hydroxy-N-(2-hydroxyethyl)pentanamide
CID 79191990
N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide
CID 28642999
N-(3-amino-3-sulfanylidenepropyl)-N-benzylpentanamide
CID 82103781
N-benzyl-2-ethoxy-N-propylacetamide
CID 60655890

Frequently Asked Questions

What is the IUPAC name of 6-[benzyl(propyl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[benzyl(propyl)amino]-6-oxohexanoic acid (CID 43579947) is 6-[benzyl(propyl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[benzyl(propyl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[benzyl(propyl)amino]-6-oxohexanoic acid is CCCN(Cc1ccccc1)C(=O)CCCCC(=O)O.
What is the InChIKey of 6-[benzyl(propyl)amino]-6-oxohexanoic acid?
The InChIKey is ZBBHIUSQCWOMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-12-17(13-14-8-4-3-5-9-14)15(18)10-6-7-11-16(19)20/h3-5,8-9H,2,6-7,10-13H2,1H3,(H,19,20).
What are the key properties of 6-[benzyl(propyl)amino]-6-oxohexanoic acid?
6-[benzyl(propyl)amino]-6-oxohexanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[benzyl(propyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 43579947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).