6-[benzyl(6-oxohexyl)amino]hexanoic acid;methanol

C20H33NO4 — CID 168891926

IUPAC6-[benzyl(6-oxohexyl)amino]hexanoic acid;methanol
SMILESCO.O=CCCCCCN(CCCCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C19H29NO3.CH4O/c21-16-10-2-1-8-14-20(15-9-4-7-13-19(22)23)17-18-11-5-3-6-12-18;1-2/h3,5-6,11-12,16H,1-2,4,7-10,13-15,17H2,(H,22,23);2H,1H3
InChIKeyQZILBCXGRHDTEY-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.50
Rot. Bonds14

About 6-[benzyl(6-oxohexyl)amino]hexanoic acid;methanol

6-[benzyl(6-oxohexyl)amino]hexanoic acid;methanol (PubChem CID 168891926) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is 6-[benzyl(6-oxohexyl)amino]hexanoic acid;methanol.

Molecular Properties

Compound Name6-[benzyl(6-oxohexyl)amino]hexanoic acid;methanol
PubChem CID168891926
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name6-[benzyl(6-oxohexyl)amino]hexanoic acid;methanol
SMILESCO.O=CCCCCCN(CCCCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C19H29NO3.CH4O/c21-16-10-2-1-8-14-20(15-9-4-7-13-19(22)23)17-18-11-5-3-6-12-18;1-2/h3,5-6,11-12,16H,1-2,4,7-10,13-15,17H2,(H,22,23);2H,1H3
InChIKeyQZILBCXGRHDTEY-UHFFFAOYSA-N
XLogP3.50
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-18-(dibenzylamino)octadec-12-enoic acid
CID 18512777
8-[benzyl(octadeca-8,11-dienyl)amino]octanoic acid
CID 123861162
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
N-benzyl-N-(5-oxopentyl)acetamide
CID 11586698
6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid
CID 145180691
4-[benzyl(2,2-dimethylpropyl)amino]butanoic acid
CID 119135308
N,N,N',N'-tetrabenzylpentane-1,5-diamine
CID 134925977
azane;3-(dibenzylamino)propanoic acid
CID 162310692
4-[benzyl(2,2-difluoroethyl)amino]butanoic acid
CID 119145583
3-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 43841843
1-[benzyl(3,6-dioxododecyl)amino]dodecane-3,6-dione
CID 172835899
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848

Frequently Asked Questions

What is the IUPAC name of 6-[benzyl(6-oxohexyl)amino]hexanoic acid;methanol?
The IUPAC name of 6-[benzyl(6-oxohexyl)amino]hexanoic acid;methanol (CID 168891926) is 6-[benzyl(6-oxohexyl)amino]hexanoic acid;methanol.
What is the SMILES notation for 6-[benzyl(6-oxohexyl)amino]hexanoic acid;methanol?
The canonical SMILES for 6-[benzyl(6-oxohexyl)amino]hexanoic acid;methanol is CO.O=CCCCCCN(CCCCCC(=O)O)Cc1ccccc1.
What is the InChIKey of 6-[benzyl(6-oxohexyl)amino]hexanoic acid;methanol?
The InChIKey is QZILBCXGRHDTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3.CH4O/c21-16-10-2-1-8-14-20(15-9-4-7-13-19(22)23)17-18-11-5-3-6-12-18;1-2/h3,5-6,11-12,16H,1-2,4,7-10,13-15,17H2,(H,22,23);2H,1H3.
What are the key properties of 6-[benzyl(6-oxohexyl)amino]hexanoic acid;methanol?
6-[benzyl(6-oxohexyl)amino]hexanoic acid;methanol has a molecular weight of 351.49 g/mol, XLogP of 3.50, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[benzyl(6-oxohexyl)amino]hexanoic acid;methanol is sourced from PubChem (CID 168891926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).