1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one

C16H31N3O — CID 83147409

IUPAC1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one
SMILESCC(C(=O)N1CCCN(CCCCCN)CC1)C1CC1
InChIInChI=1S/C16H31N3O/c1-14(15-6-7-15)16(20)19-11-5-10-18(12-13-19)9-4-2-3-8-17/h14-15H,2-13,17H2,1H3
InChIKeySAVGSRGRVTWJTB-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.70
Rot. Bonds7

About 1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one

1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one (PubChem CID 83147409) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one.

Molecular Properties

Compound Name1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one
PubChem CID83147409
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one
SMILESCC(C(=O)N1CCCN(CCCCCN)CC1)C1CC1
InChIInChI=1S/C16H31N3O/c1-14(15-6-7-15)16(20)19-11-5-10-18(12-13-19)9-4-2-3-8-17/h14-15H,2-13,17H2,1H3
InChIKeySAVGSRGRVTWJTB-UHFFFAOYSA-N
XLogP1.70
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.70
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-(2-aminoethyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one
CID 83146972
1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one
CID 43251783
[4-(5-aminopentyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 43252118
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one
CID 82984279
4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 43252419
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one
CID 43251391
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 43251875
1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylbutan-1-one
CID 43251822
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79157476
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-cyclobutylethanone
CID 103161379
[4-(5-aminopentyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 62907208
6-(azetidin-1-yl)hexan-1-amine
CID 18952651

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one?
The IUPAC name of 1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one (CID 83147409) is 1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one.
What is the SMILES notation for 1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one?
The canonical SMILES for 1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one is CC(C(=O)N1CCCN(CCCCCN)CC1)C1CC1.
What is the InChIKey of 1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one?
The InChIKey is SAVGSRGRVTWJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-14(15-6-7-15)16(20)19-11-5-10-18(12-13-19)9-4-2-3-8-17/h14-15H,2-13,17H2,1H3.
What are the key properties of 1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one?
1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one has a molecular weight of 281.44 g/mol, XLogP of 1.70, 7 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]-2-cyclopropylpropan-1-one is sourced from PubChem (CID 83147409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).