6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine

C18H38N4O2 — CID 174378277

IUPAC6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine
SMILESNC(=O)CCCCC(=O)N1CCCCCC1.NCCCCCCN
InChIInChI=1S/C12H22N2O2.C6H16N2/c13-11(15)7-3-4-8-12(16)14-9-5-1-2-6-10-14;7-5-3-1-2-4-6-8/h1-10H2,(H2,13,15);1-8H2
InChIKeyJFOUFWYWRGDZQZ-UHFFFAOYSA-N
MW342.53 g/mol
LogP1.90
Rot. Bonds10

About 6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine

6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine (PubChem CID 174378277) has the molecular formula C18H38N4O2 and a molecular weight of 342.53 g/mol. Its IUPAC name is 6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine
PubChem CID174378277
Molecular FormulaC18H38N4O2
Molecular Weight342.53 g/mol
Exact Mass342.30
IUPAC Name6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine
SMILESNC(=O)CCCCC(=O)N1CCCCCC1.NCCCCCCN
InChIInChI=1S/C12H22N2O2.C6H16N2/c13-11(15)7-3-4-8-12(16)14-9-5-1-2-6-10-14;7-5-3-1-2-4-6-8/h1-10H2,(H2,13,15);1-8H2
InChIKeyJFOUFWYWRGDZQZ-UHFFFAOYSA-N
XLogP1.90
TPSA115.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-1-pyrrolidin-1-ylheptan-1-one
CID 24707646
8-(azonan-1-yl)-8-oxooctanamide
CID 54569305
1,12-bis(azonan-1-yl)dodecane-1,12-dione
CID 20752244
6-(azepan-1-yl)-6-oxohexanamide;dodecane
CID 174982677
7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one
CID 62973457
6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one
CID 61419264
6-amino-N-(2-oxo-2-piperidin-1-ylethyl)hexanamide
CID 112687717
7-amino-N-(2-oxo-2-piperidin-1-ylethyl)heptanamide
CID 115597328
6-(azepan-1-yl)-6-oxohexanamide;2,5-diamino-5-oxopentanoic acid
CID 174933136
16-aminohexadecanamide
CID 86033165
6-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)hexan-1-one
CID 4861310
2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823391

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine?
The IUPAC name of 6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine (CID 174378277) is 6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine?
The canonical SMILES for 6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine is NC(=O)CCCCC(=O)N1CCCCCC1.NCCCCCCN.
What is the InChIKey of 6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine?
The InChIKey is JFOUFWYWRGDZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2.C6H16N2/c13-11(15)7-3-4-8-12(16)14-9-5-1-2-6-10-14;7-5-3-1-2-4-6-8/h1-10H2,(H2,13,15);1-8H2.
What are the key properties of 6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine?
6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine has a molecular weight of 342.53 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine is sourced from PubChem (CID 174378277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).