3-(1-pyrrolidin-2-ylpropan-2-ylamino)azepan-2-one

C13H25N3O — CID 79541557

IUPAC3-(1-pyrrolidin-2-ylpropan-2-ylamino)azepan-2-one
SMILESCC(CC1CCCN1)NC1CCCCNC1=O
InChIInChI=1S/C13H25N3O/c1-10(9-11-5-4-8-14-11)16-12-6-2-3-7-15-13(12)17/h10-12,14,16H,2-9H2,1H3,(H,15,17)
InChIKeyYWUPKRZTJZRDNH-UHFFFAOYSA-N
MW239.36 g/mol
LogP0.78
Rot. Bonds4

About 3-(1-pyrrolidin-2-ylpropan-2-ylamino)azepan-2-one

3-(1-pyrrolidin-2-ylpropan-2-ylamino)azepan-2-one (PubChem CID 79541557) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-(1-pyrrolidin-2-ylpropan-2-ylamino)azepan-2-one.

Molecular Properties

Compound Name3-(1-pyrrolidin-2-ylpropan-2-ylamino)azepan-2-one
PubChem CID79541557
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name3-(1-pyrrolidin-2-ylpropan-2-ylamino)azepan-2-one
SMILESCC(CC1CCCN1)NC1CCCCNC1=O
InChIInChI=1S/C13H25N3O/c1-10(9-11-5-4-8-14-11)16-12-6-2-3-7-15-13(12)17/h10-12,14,16H,2-9H2,1H3,(H,15,17)
InChIKeyYWUPKRZTJZRDNH-UHFFFAOYSA-N
XLogP0.78
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-oxoazepan-3-yl)-2-pyrrolidin-2-ylacetamide
CID 61364815
3-(pentan-2-ylamino)piperidin-2-one
CID 62092466
3-(6-methylheptan-2-ylamino)azepan-2-one
CID 60719494
N-(1-piperidin-2-ylpropan-2-yl)cyclohexanamine
CID 79549011
N-(2-oxopiperidin-3-yl)-3-piperidin-2-ylpropanamide
CID 62211506
2-[(2-oxoazepan-3-yl)amino]propanamide
CID 43420603
3-(hexan-2-ylamino)piperidin-2-one
CID 62094120
2,2,3,3-tetramethyl-N-(1-piperidin-2-ylpropan-2-yl)cyclopropan-1-amine
CID 79539151
3-(1-cyclopropylethylamino)piperidin-2-one
CID 62092290
3-(but-3-yn-2-ylamino)azepan-2-one
CID 114416732
N-[1-(azepan-2-yl)propan-2-yl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79560325
N-(2-oxoazepan-3-yl)pyrrolidine-2-carboxamide
CID 43704078

Frequently Asked Questions

What is the IUPAC name of 3-(1-pyrrolidin-2-ylpropan-2-ylamino)azepan-2-one?
The IUPAC name of 3-(1-pyrrolidin-2-ylpropan-2-ylamino)azepan-2-one (CID 79541557) is 3-(1-pyrrolidin-2-ylpropan-2-ylamino)azepan-2-one.
What is the SMILES notation for 3-(1-pyrrolidin-2-ylpropan-2-ylamino)azepan-2-one?
The canonical SMILES for 3-(1-pyrrolidin-2-ylpropan-2-ylamino)azepan-2-one is CC(CC1CCCN1)NC1CCCCNC1=O.
What is the InChIKey of 3-(1-pyrrolidin-2-ylpropan-2-ylamino)azepan-2-one?
The InChIKey is YWUPKRZTJZRDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-10(9-11-5-4-8-14-11)16-12-6-2-3-7-15-13(12)17/h10-12,14,16H,2-9H2,1H3,(H,15,17).
What are the key properties of 3-(1-pyrrolidin-2-ylpropan-2-ylamino)azepan-2-one?
3-(1-pyrrolidin-2-ylpropan-2-ylamino)azepan-2-one has a molecular weight of 239.36 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyrrolidin-2-ylpropan-2-ylamino)azepan-2-one is sourced from PubChem (CID 79541557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).