2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one

C13H27N3O2 — CID 107218240

IUPAC2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
SMILESCCCCC(N)C(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C13H27N3O2/c1-2-3-5-12(14)13(18)16-7-4-6-15(8-9-16)10-11-17/h12,17H,2-11,14H2,1H3
InChIKeyPQLXUCSGTVCWQD-UHFFFAOYSA-N
MW257.38 g/mol
LogP0.03
Rot. Bonds6

About 2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one

2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one (PubChem CID 107218240) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
PubChem CID107218240
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
SMILESCCCCC(N)C(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C13H27N3O2/c1-2-3-5-12(14)13(18)16-7-4-6-15(8-9-16)10-11-17/h12,17H,2-11,14H2,1H3
InChIKeyPQLXUCSGTVCWQD-UHFFFAOYSA-N
XLogP0.03
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-1-one
CID 93339973
2-amino-1-(4-propylpiperazin-1-yl)hexan-1-one
CID 60854021
(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one
CID 93315574
2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one
CID 107218220
2-amino-1-[4-(2-methylpropanoyl)piperazin-1-yl]hexan-1-one
CID 54870104
(2R)-2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104906961
2-[4-(2-aminohexanoyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 60937695
(2S)-2-amino-1-(1,4-diazepan-1-yl)hexan-1-one
CID 93315595
(2S)-2-amino-1-(1,4-oxazepan-4-yl)hexan-1-one
CID 94907338
(2R)-2-amino-1-[4-(3-methylbutyl)piperazin-1-yl]pentan-1-one
CID 93375585
2-(4-octyl-1,4-diazepan-1-yl)ethanol
CID 63309782
(2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one
CID 103831654

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one?
The IUPAC name of 2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one (CID 107218240) is 2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one.
What is the SMILES notation for 2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one?
The canonical SMILES for 2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one is CCCCC(N)C(=O)N1CCCN(CCO)CC1.
What is the InChIKey of 2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one?
The InChIKey is PQLXUCSGTVCWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-2-3-5-12(14)13(18)16-7-4-6-15(8-9-16)10-11-17/h12,17H,2-11,14H2,1H3.
What are the key properties of 2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one?
2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one has a molecular weight of 257.38 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one is sourced from PubChem (CID 107218240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).