[2-(dimethylamino)-3-phenylcyclohexyl] 2-(dimethylamino)-3-phenylcyclohexane-1-carboxylate

C29H40N2O2 — CID 141407243

IUPAC[2-(dimethylamino)-3-phenylcyclohexyl] 2-(dimethylamino)-3-phenylcyclohexane-1-carboxylate
SMILESCN(C)C1C(OC(=O)C2CCCC(c3ccccc3)C2N(C)C)CCCC1c1ccccc1
InChIInChI=1S/C29H40N2O2/c1-30(2)27-23(21-13-7-5-8-14-21)17-11-19-25(27)29(32)33-26-20-12-18-24(28(26)31(3)4)22-15-9-6-10-16-22/h5-10,13-16,23-28H,11-12,17-20H2,1-4H3
InChIKeyATKAKPCYPDRNCV-UHFFFAOYSA-N
MW448.65 g/mol
LogP5.31
Rot. Bonds6

About [2-(dimethylamino)-3-phenylcyclohexyl] 2-(dimethylamino)-3-phenylcyclohexane-1-carboxylate

[2-(dimethylamino)-3-phenylcyclohexyl] 2-(dimethylamino)-3-phenylcyclohexane-1-carboxylate (PubChem CID 141407243) has the molecular formula C29H40N2O2 and a molecular weight of 448.65 g/mol. Its IUPAC name is [2-(dimethylamino)-3-phenylcyclohexyl] 2-(dimethylamino)-3-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-3-phenylcyclohexyl] 2-(dimethylamino)-3-phenylcyclohexane-1-carboxylate
PubChem CID141407243
Molecular FormulaC29H40N2O2
Molecular Weight448.65 g/mol
Exact Mass448.31
IUPAC Name[2-(dimethylamino)-3-phenylcyclohexyl] 2-(dimethylamino)-3-phenylcyclohexane-1-carboxylate
SMILESCN(C)C1C(OC(=O)C2CCCC(c3ccccc3)C2N(C)C)CCCC1c1ccccc1
InChIInChI=1S/C29H40N2O2/c1-30(2)27-23(21-13-7-5-8-14-21)17-11-19-25(27)29(32)33-26-20-12-18-24(28(26)31(3)4)22-15-9-6-10-16-22/h5-10,13-16,23-28H,11-12,17-20H2,1-4H3
InChIKeyATKAKPCYPDRNCV-UHFFFAOYSA-N
XLogP5.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate
CID 11179951
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
(1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid
CID 130428279
[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
CID 134883244
(2-phenylcyclohexyl) 2-oxoacetate
CID 13498606
3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 11825750
[(1R,2S)-2-phenylcyclopentyl] methanesulfonate
CID 121416459
N,N-dimethyl-2-phenylcyclohexan-1-amine
CID 14946175
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
CID 15189887

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-3-phenylcyclohexyl] 2-(dimethylamino)-3-phenylcyclohexane-1-carboxylate?
The IUPAC name of [2-(dimethylamino)-3-phenylcyclohexyl] 2-(dimethylamino)-3-phenylcyclohexane-1-carboxylate (CID 141407243) is [2-(dimethylamino)-3-phenylcyclohexyl] 2-(dimethylamino)-3-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-3-phenylcyclohexyl] 2-(dimethylamino)-3-phenylcyclohexane-1-carboxylate?
The canonical SMILES for [2-(dimethylamino)-3-phenylcyclohexyl] 2-(dimethylamino)-3-phenylcyclohexane-1-carboxylate is CN(C)C1C(OC(=O)C2CCCC(c3ccccc3)C2N(C)C)CCCC1c1ccccc1.
What is the InChIKey of [2-(dimethylamino)-3-phenylcyclohexyl] 2-(dimethylamino)-3-phenylcyclohexane-1-carboxylate?
The InChIKey is ATKAKPCYPDRNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O2/c1-30(2)27-23(21-13-7-5-8-14-21)17-11-19-25(27)29(32)33-26-20-12-18-24(28(26)31(3)4)22-15-9-6-10-16-22/h5-10,13-16,23-28H,11-12,17-20H2,1-4H3.
What are the key properties of [2-(dimethylamino)-3-phenylcyclohexyl] 2-(dimethylamino)-3-phenylcyclohexane-1-carboxylate?
[2-(dimethylamino)-3-phenylcyclohexyl] 2-(dimethylamino)-3-phenylcyclohexane-1-carboxylate has a molecular weight of 448.65 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-3-phenylcyclohexyl] 2-(dimethylamino)-3-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 141407243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).