2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

C16H32N4O — CID 43253151

IUPAC2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESNCCCCCN1CCCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C16H32N4O/c17-7-2-1-3-8-18-9-6-10-19(14-13-18)15-16(21)20-11-4-5-12-20/h1-15,17H2
InChIKeyPXOUAGCDOUIXGO-UHFFFAOYSA-N
MW296.46 g/mol
LogP0.75
Rot. Bonds7

About 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 43253151) has the molecular formula C16H32N4O and a molecular weight of 296.46 g/mol. Its IUPAC name is 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID43253151
Molecular FormulaC16H32N4O
Molecular Weight296.46 g/mol
Exact Mass296.26
IUPAC Name2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESNCCCCCN1CCCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C16H32N4O/c17-7-2-1-3-8-18-9-6-10-19(14-13-18)15-16(21)20-11-4-5-12-20/h1-15,17H2
InChIKeyPXOUAGCDOUIXGO-UHFFFAOYSA-N
XLogP0.75
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(5-aminopentyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43253082
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79157476
1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone
CID 110923764
6-(azetidin-1-yl)hexan-1-amine
CID 18952651
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
CID 43251859
[4-(5-aminopentyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 43252118
2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-N-carbamoylacetamide
CID 43253136
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
6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
CID 107218302

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (CID 43253151) is 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is NCCCCCN1CCCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is PXOUAGCDOUIXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O/c17-7-2-1-3-8-18-9-6-10-19(14-13-18)15-16(21)20-11-4-5-12-20/h1-15,17H2.
What are the key properties of 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 296.46 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 43253151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).