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

C13H27N3O2 — CID 107218302

IUPAC6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
SMILESNCCCCCC(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C13H27N3O2/c14-6-3-1-2-5-13(18)16-8-4-7-15(9-10-16)11-12-17/h17H,1-12,14H2
InChIKeyBCWSROHAXPDZNK-UHFFFAOYSA-N
MW257.38 g/mol
LogP0.03
Rot. Bonds7

About 6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one

6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one (PubChem CID 107218302) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one.

Molecular Properties

Compound Name6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
PubChem CID107218302
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
SMILESNCCCCCC(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C13H27N3O2/c14-6-3-1-2-5-13(18)16-8-4-7-15(9-10-16)11-12-17/h17H,1-12,14H2
InChIKeyBCWSROHAXPDZNK-UHFFFAOYSA-N
XLogP0.03
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one
CID 43252098
2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823391
2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol
CID 43253174
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
CID 43251859
7-amino-1-pyrrolidin-1-ylheptan-1-one
CID 24707646
1-[4-(2-hydroxyethyl)piperazin-1-yl]decan-1-one
CID 43417107
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one
CID 43251686
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 43251875
2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 43253151
7-amino-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]heptan-1-one
CID 62888089
5-chloro-1-[4-(2-hydroxyethyl)piperazin-1-yl]pentan-1-one
CID 43578875
6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine
CID 174378277

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one?
The IUPAC name of 6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one (CID 107218302) is 6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one.
What is the SMILES notation for 6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one?
The canonical SMILES for 6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one is NCCCCCC(=O)N1CCCN(CCO)CC1.
What is the InChIKey of 6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one?
The InChIKey is BCWSROHAXPDZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c14-6-3-1-2-5-13(18)16-8-4-7-15(9-10-16)11-12-17/h17H,1-12,14H2.
What are the key properties of 6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one?
6-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, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one is sourced from PubChem (CID 107218302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).