trans-(2R,4R)-4-(dibenzylamino)-2-methylcyclohexan-1-one

C21H25NO — CID 66937152

IUPACtrans-(2R,4R)-4-(dibenzylamino)-2-methylcyclohexan-1-one
SMILESC[C@@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)CCC1=O
InChIInChI=1S/C21H25NO/c1-17-14-20(12-13-21(17)23)22(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,17,20H,12-16H2,1H3/t17-,20-/m1/s1
InChIKeyJMQHRTZGFHBYOT-YLJYHZDGSA-N
MW307.44 g/mol
LogP4.45
Rot. Bonds5

About trans-(2R,4R)-4-(dibenzylamino)-2-methylcyclohexan-1-one

trans-(2R,4R)-4-(dibenzylamino)-2-methylcyclohexan-1-one (PubChem CID 66937152) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is trans-(2R,4R)-4-(dibenzylamino)-2-methylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,4R)-4-(dibenzylamino)-2-methylcyclohexan-1-one
PubChem CID66937152
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Nametrans-(2R,4R)-4-(dibenzylamino)-2-methylcyclohexan-1-one
SMILESC[C@@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)CCC1=O
InChIInChI=1S/C21H25NO/c1-17-14-20(12-13-21(17)23)22(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,17,20H,12-16H2,1H3/t17-,20-/m1/s1
InChIKeyJMQHRTZGFHBYOT-YLJYHZDGSA-N
XLogP4.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(dibenzylamino)-2-methylcyclohexan-1-one
CID 77201422
cis-(1R,3S)-N,N-dibenzyl-3-methylcyclopentan-1-amine
CID 89453072
(1R)-N,N-dibenzyl-3-methylcyclohexan-1-amine
CID 150583379
3-(dibenzylamino)cyclopentane-1-carboxylic acid
CID 67068353
3-(dibenzylamino)cyclohexane-1-carboxylic acid
CID 71024282
N,N-dibenzylcyclobutanamine
CID 70822586
trans-(1R,3R)-N-benzyl-3-methyl-4-oxo-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 97248670
[(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid
CID 89477255
(5S)-1-benzyl-5-(dibenzylamino)piperidin-2-one
CID 10691445
[(3R)-3-(dibenzylamino)cyclopentyl]methanol
CID 141255961
2-[(1S,3S)-3-(dibenzylamino)cyclopentyl]propan-2-ol
CID 71227791
4-[benzyl(cyclopropyl)amino]cyclohexan-1-one
CID 114762048

Frequently Asked Questions

What is the IUPAC name of trans-(2R,4R)-4-(dibenzylamino)-2-methylcyclohexan-1-one?
The IUPAC name of trans-(2R,4R)-4-(dibenzylamino)-2-methylcyclohexan-1-one (CID 66937152) is trans-(2R,4R)-4-(dibenzylamino)-2-methylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,4R)-4-(dibenzylamino)-2-methylcyclohexan-1-one?
The canonical SMILES for trans-(2R,4R)-4-(dibenzylamino)-2-methylcyclohexan-1-one is C[C@@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)CCC1=O.
What is the InChIKey of trans-(2R,4R)-4-(dibenzylamino)-2-methylcyclohexan-1-one?
The InChIKey is JMQHRTZGFHBYOT-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H25NO/c1-17-14-20(12-13-21(17)23)22(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,17,20H,12-16H2,1H3/t17-,20-/m1/s1.
What are the key properties of trans-(2R,4R)-4-(dibenzylamino)-2-methylcyclohexan-1-one?
trans-(2R,4R)-4-(dibenzylamino)-2-methylcyclohexan-1-one has a molecular weight of 307.44 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,4R)-4-(dibenzylamino)-2-methylcyclohexan-1-one is sourced from PubChem (CID 66937152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).