(2S)-1-cyclohexyl-2-(dibenzylamino)-6-methylheptan-3-one

C28H39NO — CID 10894772

IUPAC(2S)-1-cyclohexyl-2-(dibenzylamino)-6-methylheptan-3-one
SMILESCC(C)CCC(=O)[C@H](CC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H39NO/c1-23(2)18-19-28(30)27(20-24-12-6-3-7-13-24)29(21-25-14-8-4-9-15-25)22-26-16-10-5-11-17-26/h4-5,8-11,14-17,23-24,27H,3,6-7,12-13,18-22H2,1-2H3/t27-/m0/s1
InChIKeyJEXFBOFSAYJRMJ-MHZLTWQESA-N
MW405.63 g/mol
LogP7.03
Rot. Bonds11

About (2S)-1-cyclohexyl-2-(dibenzylamino)-6-methylheptan-3-one

(2S)-1-cyclohexyl-2-(dibenzylamino)-6-methylheptan-3-one (PubChem CID 10894772) has the molecular formula C28H39NO and a molecular weight of 405.63 g/mol. Its IUPAC name is (2S)-1-cyclohexyl-2-(dibenzylamino)-6-methylheptan-3-one.

Molecular Properties

Compound Name(2S)-1-cyclohexyl-2-(dibenzylamino)-6-methylheptan-3-one
PubChem CID10894772
Molecular FormulaC28H39NO
Molecular Weight405.63 g/mol
Exact Mass405.30
IUPAC Name(2S)-1-cyclohexyl-2-(dibenzylamino)-6-methylheptan-3-one
SMILESCC(C)CCC(=O)[C@H](CC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H39NO/c1-23(2)18-19-28(30)27(20-24-12-6-3-7-13-24)29(21-25-14-8-4-9-15-25)22-26-16-10-5-11-17-26/h4-5,8-11,14-17,23-24,27H,3,6-7,12-13,18-22H2,1-2H3/t27-/m0/s1
InChIKeyJEXFBOFSAYJRMJ-MHZLTWQESA-N
XLogP7.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-(dibenzylamino)-2,6-dimethylheptan-3-one
CID 11099804
methyl (2R,4S,5S)-6-cyclohexyl-5-(dibenzylamino)-4-hydroxy-2-(2-methylpropyl)hexanoate
CID 10790865
tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate
CID 141276838
N-benzyl-4-methyl-N-propan-2-ylpentanamide
CID 86978961
2-[benzyl(propan-2-yl)amino]-N-(cyclohexylmethyl)acetamide
CID 55437170
benzyl(cyclohexylmethyl)carbamic acid
CID 57063774
N-benzyl-2-[cyclohexylmethyl(methyl)amino]-N-methylpropanamide
CID 112818359
tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate
CID 11812406
2-[[benzyl(propan-2-yl)amino]methyl]cycloheptan-1-amine
CID 62616237
2-[1-(dibenzylamino)-4-methylpentyl]propanedioic acid
CID 175153951
(2S)-1-(3-cyclohexyloxiran-2-yl)-2-(dibenzylamino)propan-1-one
CID 134928562
ethane;3-methylbutylcyclohexane;2-methylpropylcyclohexane;propylbenzene
CID 167540027

Frequently Asked Questions

What is the IUPAC name of (2S)-1-cyclohexyl-2-(dibenzylamino)-6-methylheptan-3-one?
The IUPAC name of (2S)-1-cyclohexyl-2-(dibenzylamino)-6-methylheptan-3-one (CID 10894772) is (2S)-1-cyclohexyl-2-(dibenzylamino)-6-methylheptan-3-one.
What is the SMILES notation for (2S)-1-cyclohexyl-2-(dibenzylamino)-6-methylheptan-3-one?
The canonical SMILES for (2S)-1-cyclohexyl-2-(dibenzylamino)-6-methylheptan-3-one is CC(C)CCC(=O)[C@H](CC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-1-cyclohexyl-2-(dibenzylamino)-6-methylheptan-3-one?
The InChIKey is JEXFBOFSAYJRMJ-MHZLTWQESA-N. The full InChI is InChI=1S/C28H39NO/c1-23(2)18-19-28(30)27(20-24-12-6-3-7-13-24)29(21-25-14-8-4-9-15-25)22-26-16-10-5-11-17-26/h4-5,8-11,14-17,23-24,27H,3,6-7,12-13,18-22H2,1-2H3/t27-/m0/s1.
What are the key properties of (2S)-1-cyclohexyl-2-(dibenzylamino)-6-methylheptan-3-one?
(2S)-1-cyclohexyl-2-(dibenzylamino)-6-methylheptan-3-one has a molecular weight of 405.63 g/mol, XLogP of 7.03, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-cyclohexyl-2-(dibenzylamino)-6-methylheptan-3-one is sourced from PubChem (CID 10894772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).