(3R)-3-[[(1R,3S)-3-methylcyclohexyl]amino]azepan-2-one

C13H24N2O — CID 40501731

IUPAC(3R)-3-[[(1R,3S)-3-methylcyclohexyl]amino]azepan-2-one
SMILESC[C@H]1CCC[C@@H](N[C@@H]2CCCCNC2=O)C1
InChIInChI=1S/C13H24N2O/c1-10-5-4-6-11(9-10)15-12-7-2-3-8-14-13(12)16/h10-12,15H,2-9H2,1H3,(H,14,16)/t10-,11+,12+/m0/s1
InChIKeyQXPOPAWVLRBGAF-QJPTWQEYSA-N
MW224.35 g/mol
LogP1.82
Rot. Bonds2

About (3R)-3-[[(1R,3S)-3-methylcyclohexyl]amino]azepan-2-one

(3R)-3-[[(1R,3S)-3-methylcyclohexyl]amino]azepan-2-one (PubChem CID 40501731) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is (3R)-3-[[(1R,3S)-3-methylcyclohexyl]amino]azepan-2-one.

Molecular Properties

Compound Name(3R)-3-[[(1R,3S)-3-methylcyclohexyl]amino]azepan-2-one
PubChem CID40501731
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name(3R)-3-[[(1R,3S)-3-methylcyclohexyl]amino]azepan-2-one
SMILESC[C@H]1CCC[C@@H](N[C@@H]2CCCCNC2=O)C1
InChIInChI=1S/C13H24N2O/c1-10-5-4-6-11(9-10)15-12-7-2-3-8-14-13(12)16/h10-12,15H,2-9H2,1H3,(H,14,16)/t10-,11+,12+/m0/s1
InChIKeyQXPOPAWVLRBGAF-QJPTWQEYSA-N
XLogP1.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R)-3-[[(1R,3S)-3-methylcyclohexyl]amino]azepan-2-one with MolForge

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Related Compounds

3-[(3-methylcyclohexyl)amino]piperidin-2-one
CID 62092837
3-[(3,5-dimethylcyclohexyl)amino]piperidin-2-one
CID 64751431
3-[(3,4-dimethylcyclohexyl)amino]azepan-2-one
CID 64734523
3-[(3-methoxycyclohexyl)amino]azepan-2-one
CID 113285842
3-[(1-methylazetidin-3-yl)amino]azepan-2-one
CID 127013470
3-(oxepan-4-ylamino)azepan-2-one
CID 65081835
3-[(3-aminocyclohexyl)amino]pyrrolidin-2-one
CID 164647017
3-[(1,1-dioxothian-3-yl)amino]azepan-2-one
CID 63910098
(3R)-3-[[(3R)-thiolan-3-yl]amino]azepan-2-one
CID 30982772
trans-(1R,3R)-3-methyl-N-[(1S,3S)-3-methylcyclohexyl]cyclohexan-1-amine
CID 99646097
3-(2,3-dihydro-1H-inden-2-ylamino)azepan-2-one
CID 3844156
3-[(1-propylazepan-4-yl)amino]azepan-2-one
CID 65074113

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(1R,3S)-3-methylcyclohexyl]amino]azepan-2-one?
The IUPAC name of (3R)-3-[[(1R,3S)-3-methylcyclohexyl]amino]azepan-2-one (CID 40501731) is (3R)-3-[[(1R,3S)-3-methylcyclohexyl]amino]azepan-2-one.
What is the SMILES notation for (3R)-3-[[(1R,3S)-3-methylcyclohexyl]amino]azepan-2-one?
The canonical SMILES for (3R)-3-[[(1R,3S)-3-methylcyclohexyl]amino]azepan-2-one is C[C@H]1CCC[C@@H](N[C@@H]2CCCCNC2=O)C1.
What is the InChIKey of (3R)-3-[[(1R,3S)-3-methylcyclohexyl]amino]azepan-2-one?
The InChIKey is QXPOPAWVLRBGAF-QJPTWQEYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-10-5-4-6-11(9-10)15-12-7-2-3-8-14-13(12)16/h10-12,15H,2-9H2,1H3,(H,14,16)/t10-,11+,12+/m0/s1.
What are the key properties of (3R)-3-[[(1R,3S)-3-methylcyclohexyl]amino]azepan-2-one?
(3R)-3-[[(1R,3S)-3-methylcyclohexyl]amino]azepan-2-one has a molecular weight of 224.35 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(1R,3S)-3-methylcyclohexyl]amino]azepan-2-one is sourced from PubChem (CID 40501731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).