1-[(1S)-1-methyl-2-[(1R)-1-phenylethyl]iminocyclohexyl]pentan-3-one

C20H29NO — CID 10902635

IUPAC1-[(1S)-1-methyl-2-[(1R)-1-phenylethyl]iminocyclohexyl]pentan-3-one
SMILESCCC(=O)CC[C@]1(C)CCCC/C1=N\[C@H](C)c1ccccc1
InChIInChI=1S/C20H29NO/c1-4-18(22)13-15-20(3)14-9-8-12-19(20)21-16(2)17-10-6-5-7-11-17/h5-7,10-11,16H,4,8-9,12-15H2,1-3H3/b21-19+/t16-,20+/m1/s1
InChIKeyCUAHDHJYXWDGFC-IXCJUEIHSA-N
MW299.46 g/mol
LogP5.53
Rot. Bonds6

About 1-[(1S)-1-methyl-2-[(1R)-1-phenylethyl]iminocyclohexyl]pentan-3-one

1-[(1S)-1-methyl-2-[(1R)-1-phenylethyl]iminocyclohexyl]pentan-3-one (PubChem CID 10902635) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 1-[(1S)-1-methyl-2-[(1R)-1-phenylethyl]iminocyclohexyl]pentan-3-one.

Molecular Properties

Compound Name1-[(1S)-1-methyl-2-[(1R)-1-phenylethyl]iminocyclohexyl]pentan-3-one
PubChem CID10902635
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name1-[(1S)-1-methyl-2-[(1R)-1-phenylethyl]iminocyclohexyl]pentan-3-one
SMILESCCC(=O)CC[C@]1(C)CCCC/C1=N\[C@H](C)c1ccccc1
InChIInChI=1S/C20H29NO/c1-4-18(22)13-15-20(3)14-9-8-12-19(20)21-16(2)17-10-6-5-7-11-17/h5-7,10-11,16H,4,8-9,12-15H2,1-3H3/b21-19+/t16-,20+/m1/s1
InChIKeyCUAHDHJYXWDGFC-IXCJUEIHSA-N
XLogP5.53
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.46
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(7R)-7-methyl-8-[(1R)-1-phenylethyl]imino-1,4-dioxaspiro[4.5]decan-7-yl]pentan-3-one
CID 11100418
(1S)-1-(3-ethoxy-3-oxopropyl)-2-[(1S)-1-phenylethyl]iminocyclopentane-1-carboxylic acid
CID 174241360
methyl (1S)-1-(2-acetamido-3-methoxy-3-oxopropyl)-2-(1-phenylethylimino)cyclopentane-1-carboxylate
CID 175349424
N-(2-benzyl-2-methylcyclohexylidene)hydroxylamine
CID 71344449
(5S)-2-methyl-4-methylidene-9-[(1S)-1-phenylethyl]imino-2-azaspiro[4.4]nonan-1-one
CID 10588983
methyl (1S)-1-[(2S)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(1-phenylethylimino)cyclopentane-1-carboxylate
CID 129198866
[(Z)-[(2S)-2-benzyl-2-methylcyclohexylidene]amino]urea
CID 92526860
6-phenyloctan-3-one
CID 83936524
[(1R,4R)-7,7-dimethyl-2-[(1R)-1-phenylethyl]imino-1-bicyclo[2.2.1]heptanyl]-diphenylmethanol
CID 101415698
(1-ethylcyclopentyl) 2-methyl-3-phenylbutanoate
CID 58836378
5-ethyl-2-(1-phenylethylimino)cyclohexane-1-carboxylic acid
CID 123996091
1-di(propan-2-yloxy)phosphoryl-2-phenylpentan-3-one
CID 11221083

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-methyl-2-[(1R)-1-phenylethyl]iminocyclohexyl]pentan-3-one?
The IUPAC name of 1-[(1S)-1-methyl-2-[(1R)-1-phenylethyl]iminocyclohexyl]pentan-3-one (CID 10902635) is 1-[(1S)-1-methyl-2-[(1R)-1-phenylethyl]iminocyclohexyl]pentan-3-one.
What is the SMILES notation for 1-[(1S)-1-methyl-2-[(1R)-1-phenylethyl]iminocyclohexyl]pentan-3-one?
The canonical SMILES for 1-[(1S)-1-methyl-2-[(1R)-1-phenylethyl]iminocyclohexyl]pentan-3-one is CCC(=O)CC[C@]1(C)CCCC/C1=N\[C@H](C)c1ccccc1.
What is the InChIKey of 1-[(1S)-1-methyl-2-[(1R)-1-phenylethyl]iminocyclohexyl]pentan-3-one?
The InChIKey is CUAHDHJYXWDGFC-IXCJUEIHSA-N. The full InChI is InChI=1S/C20H29NO/c1-4-18(22)13-15-20(3)14-9-8-12-19(20)21-16(2)17-10-6-5-7-11-17/h5-7,10-11,16H,4,8-9,12-15H2,1-3H3/b21-19+/t16-,20+/m1/s1.
What are the key properties of 1-[(1S)-1-methyl-2-[(1R)-1-phenylethyl]iminocyclohexyl]pentan-3-one?
1-[(1S)-1-methyl-2-[(1R)-1-phenylethyl]iminocyclohexyl]pentan-3-one has a molecular weight of 299.46 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-methyl-2-[(1R)-1-phenylethyl]iminocyclohexyl]pentan-3-one is sourced from PubChem (CID 10902635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).