[(2E)-2-benzylidene-4,4-dimethylcyclohexyl] N-phenylcarbamate

C22H25NO2 — CID 10359964

IUPAC[(2E)-2-benzylidene-4,4-dimethylcyclohexyl] N-phenylcarbamate
SMILESCC1(C)CCC(OC(=O)Nc2ccccc2)/C(=C/c2ccccc2)C1
InChIInChI=1S/C22H25NO2/c1-22(2)14-13-20(18(16-22)15-17-9-5-3-6-10-17)25-21(24)23-19-11-7-4-8-12-19/h3-12,15,20H,13-14,16H2,1-2H3,(H,23,24)/b18-15+
InChIKeyMVTGSAYZSHJXJC-OBGWFSINSA-N
MW335.45 g/mol
LogP5.90
Rot. Bonds3

About [(2E)-2-benzylidene-4,4-dimethylcyclohexyl] N-phenylcarbamate

[(2E)-2-benzylidene-4,4-dimethylcyclohexyl] N-phenylcarbamate (PubChem CID 10359964) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is [(2E)-2-benzylidene-4,4-dimethylcyclohexyl] N-phenylcarbamate.

Molecular Properties

Compound Name[(2E)-2-benzylidene-4,4-dimethylcyclohexyl] N-phenylcarbamate
PubChem CID10359964
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name[(2E)-2-benzylidene-4,4-dimethylcyclohexyl] N-phenylcarbamate
SMILESCC1(C)CCC(OC(=O)Nc2ccccc2)/C(=C/c2ccccc2)C1
InChIInChI=1S/C22H25NO2/c1-22(2)14-13-20(18(16-22)15-17-9-5-3-6-10-17)25-21(24)23-19-11-7-4-8-12-19/h3-12,15,20H,13-14,16H2,1-2H3,(H,23,24)/b18-15+
InChIKeyMVTGSAYZSHJXJC-OBGWFSINSA-N
XLogP5.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

lithium [(2E)-2-ethylidene-4,4-dimethylcyclohexyl]oxycarbonyl-phenylazanide
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CID 14184691
dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
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[(1R,2Z)-2-benzylidenecyclopentyl] acetate
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[(1S,2Z)-2-benzylidenecyclopentyl] acetate
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[(1S,3R)-3-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate
CID 139079563
[(1S,6R)-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate
CID 101433203
[(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate
CID 10421928
(3,5-dimethylcyclohexyl) N-phenylcarbamate
CID 58534443
(4-oxocyclohexyl) N-phenylcarbamate
CID 5238930
oxetan-3-yl N-phenylcarbamate
CID 54313632
[1,7,7-trimethyl-3-(phenylcarbamoyloxy)-2-bicyclo[2.2.1]heptanyl] propanoate
CID 546314

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-benzylidene-4,4-dimethylcyclohexyl] N-phenylcarbamate?
The IUPAC name of [(2E)-2-benzylidene-4,4-dimethylcyclohexyl] N-phenylcarbamate (CID 10359964) is [(2E)-2-benzylidene-4,4-dimethylcyclohexyl] N-phenylcarbamate.
What is the SMILES notation for [(2E)-2-benzylidene-4,4-dimethylcyclohexyl] N-phenylcarbamate?
The canonical SMILES for [(2E)-2-benzylidene-4,4-dimethylcyclohexyl] N-phenylcarbamate is CC1(C)CCC(OC(=O)Nc2ccccc2)/C(=C/c2ccccc2)C1.
What is the InChIKey of [(2E)-2-benzylidene-4,4-dimethylcyclohexyl] N-phenylcarbamate?
The InChIKey is MVTGSAYZSHJXJC-OBGWFSINSA-N. The full InChI is InChI=1S/C22H25NO2/c1-22(2)14-13-20(18(16-22)15-17-9-5-3-6-10-17)25-21(24)23-19-11-7-4-8-12-19/h3-12,15,20H,13-14,16H2,1-2H3,(H,23,24)/b18-15+.
What are the key properties of [(2E)-2-benzylidene-4,4-dimethylcyclohexyl] N-phenylcarbamate?
[(2E)-2-benzylidene-4,4-dimethylcyclohexyl] N-phenylcarbamate has a molecular weight of 335.45 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-benzylidene-4,4-dimethylcyclohexyl] N-phenylcarbamate is sourced from PubChem (CID 10359964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).