2-methyl-1-[(3S)-3-propan-2-ylazepan-1-yl]propan-1-one

C13H25NO — CID 156676279

IUPAC2-methyl-1-[(3S)-3-propan-2-ylazepan-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCC[C@@H](C(C)C)C1
InChIInChI=1S/C13H25NO/c1-10(2)12-7-5-6-8-14(9-12)13(15)11(3)4/h10-12H,5-9H2,1-4H3/t12-/m1/s1
InChIKeyWAHXJAGBDDZSFR-GFCCVEGCSA-N
MW211.35 g/mol
LogP2.93
Rot. Bonds2

About 2-methyl-1-[(3S)-3-propan-2-ylazepan-1-yl]propan-1-one

2-methyl-1-[(3S)-3-propan-2-ylazepan-1-yl]propan-1-one (PubChem CID 156676279) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 2-methyl-1-[(3S)-3-propan-2-ylazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(3S)-3-propan-2-ylazepan-1-yl]propan-1-one
PubChem CID156676279
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name2-methyl-1-[(3S)-3-propan-2-ylazepan-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCC[C@@H](C(C)C)C1
InChIInChI=1S/C13H25NO/c1-10(2)12-7-5-6-8-14(9-12)13(15)11(3)4/h10-12H,5-9H2,1-4H3/t12-/m1/s1
InChIKeyWAHXJAGBDDZSFR-GFCCVEGCSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-methyl-1-[(3S)-3-propan-2-ylazepan-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 90077533
1-(azocan-1-yl)-2-methylpropan-1-one
CID 17164385
1-(3-fluoropiperidin-1-yl)-2-methylpropan-1-one
CID 58812206
2-amino-1-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 115734771
1-(3-methylbut-1-en-2-yl)-3-propan-2-ylpiperidine
CID 159243068
(3R)-1-buta-1,3-dien-2-yl-3-propan-2-ylazepane
CID 164736264
(2R)-2-chloro-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]propan-1-one
CID 129497963
ethane;1-(3-propan-2-ylpiperidin-1-yl)propan-1-one
CID 144584534
(2S)-2-chloro-1-[(3R)-3-(difluoromethyl)piperidin-1-yl]propan-1-one
CID 129497960
1-(azetidin-1-yl)-2-methylpropan-1-one;2-methyl-1-piperidin-1-ylpropan-1-one;2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 163844566
2-methyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608399
(E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one
CID 121486095

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3S)-3-propan-2-ylazepan-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(3S)-3-propan-2-ylazepan-1-yl]propan-1-one (CID 156676279) is 2-methyl-1-[(3S)-3-propan-2-ylazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(3S)-3-propan-2-ylazepan-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(3S)-3-propan-2-ylazepan-1-yl]propan-1-one is CC(C)C(=O)N1CCCC[C@@H](C(C)C)C1.
What is the InChIKey of 2-methyl-1-[(3S)-3-propan-2-ylazepan-1-yl]propan-1-one?
The InChIKey is WAHXJAGBDDZSFR-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H25NO/c1-10(2)12-7-5-6-8-14(9-12)13(15)11(3)4/h10-12H,5-9H2,1-4H3/t12-/m1/s1.
What are the key properties of 2-methyl-1-[(3S)-3-propan-2-ylazepan-1-yl]propan-1-one?
2-methyl-1-[(3S)-3-propan-2-ylazepan-1-yl]propan-1-one has a molecular weight of 211.35 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3S)-3-propan-2-ylazepan-1-yl]propan-1-one is sourced from PubChem (CID 156676279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).