1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one

C16H33N3O — CID 43252098

IUPAC1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCCN(CCCCCN)CC1
InChIInChI=1S/C16H33N3O/c1-2-3-5-9-16(20)19-13-8-12-18(14-15-19)11-7-4-6-10-17/h2-15,17H2,1H3
InChIKeyMSAKRKXXVKCWGE-UHFFFAOYSA-N
MW283.46 g/mol
LogP2.23
Rot. Bonds9

About 1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one

1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one (PubChem CID 43252098) has the molecular formula C16H33N3O and a molecular weight of 283.46 g/mol. Its IUPAC name is 1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one
PubChem CID43252098
Molecular FormulaC16H33N3O
Molecular Weight283.46 g/mol
Exact Mass283.26
IUPAC Name1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCCN(CCCCCN)CC1
InChIInChI=1S/C16H33N3O/c1-2-3-5-9-16(20)19-13-8-12-18(14-15-19)11-7-4-6-10-17/h2-15,17H2,1H3
InChIKeyMSAKRKXXVKCWGE-UHFFFAOYSA-N
XLogP2.23
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
CID 43251859
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one
CID 43251686
1-[4-(2-aminoethyl)piperazin-1-yl]nonan-1-one
CID 65449474
6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
CID 107218302
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252867
4-(4-pentyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252830
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 43251875
1-(4-octylpiperazin-1-yl)butan-1-one
CID 170041976
2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823391
1-[4-(2-hydroxyethyl)piperazin-1-yl]decan-1-one
CID 43417107
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one?
The IUPAC name of 1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one (CID 43252098) is 1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one.
What is the SMILES notation for 1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one?
The canonical SMILES for 1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one is CCCCCC(=O)N1CCCN(CCCCCN)CC1.
What is the InChIKey of 1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one?
The InChIKey is MSAKRKXXVKCWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O/c1-2-3-5-9-16(20)19-13-8-12-18(14-15-19)11-7-4-6-10-17/h2-15,17H2,1H3.
What are the key properties of 1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one?
1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one has a molecular weight of 283.46 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one is sourced from PubChem (CID 43252098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).