1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one

C12H25N3O — CID 43251686

IUPAC1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(CCN)CC1
InChIInChI=1S/C12H25N3O/c1-2-3-5-12(16)15-8-4-7-14(9-6-13)10-11-15/h2-11,13H2,1H3
InChIKeySEPNMZFQICANGA-UHFFFAOYSA-N
MW227.35 g/mol
LogP0.67
Rot. Bonds5

About 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one

1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 43251686) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one
PubChem CID43251686
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(CCN)CC1
InChIInChI=1S/C12H25N3O/c1-2-3-5-12(16)15-8-4-7-14(9-6-13)10-11-15/h2-11,13H2,1H3
InChIKeySEPNMZFQICANGA-UHFFFAOYSA-N
XLogP0.67
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-aminoethyl)piperazin-1-yl]nonan-1-one
CID 65449474
1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one
CID 43252098
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
CID 43251859
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333
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
ethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate
CID 43252392
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
1-[4-(1-aminopentan-3-yl)-1,4-diazepan-1-yl]pentan-1-one
CID 43252176
1-[4-(2-hydroxyethyl)piperazin-1-yl]decan-1-one
CID 43417107
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-ethoxyethanone
CID 43251389

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one (CID 43251686) is 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one is CCCCC(=O)N1CCCN(CCN)CC1.
What is the InChIKey of 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is SEPNMZFQICANGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-2-3-5-12(16)15-8-4-7-14(9-6-13)10-11-15/h2-11,13H2,1H3.
What are the key properties of 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one?
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 227.35 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 43251686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).