3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one

C15H28N4O2 — CID 119844153

IUPAC3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C15H28N4O2/c1-13(16)11-14(20)19-8-4-5-17(9-10-19)12-15(21)18-6-2-3-7-18/h13H,2-12,16H2,1H3
InChIKeyCLQARLRNSWKLKU-UHFFFAOYSA-N
MW296.41 g/mol
LogP-0.12
Rot. Bonds4

About 3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one

3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 119844153) has the molecular formula C15H28N4O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID119844153
Molecular FormulaC15H28N4O2
Molecular Weight296.41 g/mol
Exact Mass296.22
IUPAC Name3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C15H28N4O2/c1-13(16)11-14(20)19-8-4-5-17(9-10-19)12-15(21)18-6-2-3-7-18/h13H,2-12,16H2,1H3
InChIKeyCLQARLRNSWKLKU-UHFFFAOYSA-N
XLogP-0.12
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one with MolForge

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Related Compounds

2-[4-(3-aminobutanoyl)-1,4-diazepan-1-yl]-N-ethylacetamide
CID 120872775
(3R)-3-amino-1-piperidin-1-ylbutan-1-one
CID 59102647
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835
3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 119859721
(2S)-2-amino-3-methyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833980
3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one
CID 120503693
3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502642
2-(4-acetylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 14226088
2-(4-propan-2-ylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 20613836
4-amino-3-methoxy-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]butan-1-one
CID 120594917
4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxylic acid
CID 22047729

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one (CID 119844153) is 3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one is CC(N)CC(=O)N1CCCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of 3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is CLQARLRNSWKLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-13(16)11-14(20)19-8-4-5-17(9-10-19)12-15(21)18-6-2-3-7-18/h13H,2-12,16H2,1H3.
What are the key properties of 3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one?
3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 296.41 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 119844153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).