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

C12H20N4O — CID 54958570

IUPAC3-(1-imidazol-1-ylpropan-2-ylamino)azepan-2-one
SMILESCC(Cn1ccnc1)NC1CCCCNC1=O
InChIInChI=1S/C12H20N4O/c1-10(8-16-7-6-13-9-16)15-11-4-2-3-5-14-12(11)17/h6-7,9-11,15H,2-5,8H2,1H3,(H,14,17)
InChIKeyUHKBORBMTURKRF-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.53
Rot. Bonds4

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

3-(1-imidazol-1-ylpropan-2-ylamino)azepan-2-one (PubChem CID 54958570) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-(1-imidazol-1-ylpropan-2-ylamino)azepan-2-one.

Molecular Properties

Compound Name3-(1-imidazol-1-ylpropan-2-ylamino)azepan-2-one
PubChem CID54958570
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name3-(1-imidazol-1-ylpropan-2-ylamino)azepan-2-one
SMILESCC(Cn1ccnc1)NC1CCCCNC1=O
InChIInChI=1S/C12H20N4O/c1-10(8-16-7-6-13-9-16)15-11-4-2-3-5-14-12(11)17/h6-7,9-11,15H,2-5,8H2,1H3,(H,14,17)
InChIKeyUHKBORBMTURKRF-UHFFFAOYSA-N
XLogP0.53
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-morpholin-4-ylpropan-2-ylamino)azepan-2-one
CID 54964812
2-bromo-N-(1-imidazol-1-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690014
N-(1-imidazol-1-ylpropan-2-yl)-2,3-dihydro-1H-inden-1-amine
CID 43749760
3-(6-methylheptan-2-ylamino)azepan-2-one
CID 60719494
N-(1-imidazol-1-ylpropan-2-yl)thian-4-amine
CID 43435651
N-cyclohexyl-4-[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]piperidine-1-carboxamide
CID 95388436
N-(1-imidazol-1-ylpropan-2-yl)-2-pyrrolidin-2-ylacetamide
CID 61372754
N-(1-imidazol-1-ylpropan-2-yl)-3-methylcyclobutan-1-amine
CID 104859674
3-(hexan-2-ylamino)piperidin-2-one
CID 62094120
3-[(1-hydroxy-4-methylpentan-2-yl)amino]azepan-2-one
CID 61246146
3-(1-pyrrolidin-2-ylpropan-2-ylamino)azepan-2-one
CID 79541557
N-(1-imidazol-1-ylpropan-2-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 61479477

Frequently Asked Questions

What is the IUPAC name of 3-(1-imidazol-1-ylpropan-2-ylamino)azepan-2-one?
The IUPAC name of 3-(1-imidazol-1-ylpropan-2-ylamino)azepan-2-one (CID 54958570) is 3-(1-imidazol-1-ylpropan-2-ylamino)azepan-2-one.
What is the SMILES notation for 3-(1-imidazol-1-ylpropan-2-ylamino)azepan-2-one?
The canonical SMILES for 3-(1-imidazol-1-ylpropan-2-ylamino)azepan-2-one is CC(Cn1ccnc1)NC1CCCCNC1=O.
What is the InChIKey of 3-(1-imidazol-1-ylpropan-2-ylamino)azepan-2-one?
The InChIKey is UHKBORBMTURKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-10(8-16-7-6-13-9-16)15-11-4-2-3-5-14-12(11)17/h6-7,9-11,15H,2-5,8H2,1H3,(H,14,17).
What are the key properties of 3-(1-imidazol-1-ylpropan-2-ylamino)azepan-2-one?
3-(1-imidazol-1-ylpropan-2-ylamino)azepan-2-one has a molecular weight of 236.32 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-imidazol-1-ylpropan-2-ylamino)azepan-2-one is sourced from PubChem (CID 54958570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).