[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-anilinocarbamate

C17H26N2O2 — CID 154685218

IUPAC[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-anilinocarbamate
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)NNc1ccccc1
InChIInChI=1S/C17H26N2O2/c1-12(2)15-10-9-13(3)11-16(15)21-17(20)19-18-14-7-5-4-6-8-14/h4-8,12-13,15-16,18H,9-11H2,1-3H3,(H,19,20)/t13-,15+,16?/m1/s1
InChIKeyMHHFDJASJBLLEJ-YISXUXMPSA-N
MW290.41 g/mol
LogP4.20
Rot. Bonds4

About [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-anilinocarbamate

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-anilinocarbamate (PubChem CID 154685218) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-anilinocarbamate.

Molecular Properties

Compound Name[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-anilinocarbamate
PubChem CID154685218
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-anilinocarbamate
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)NNc1ccccc1
InChIInChI=1S/C17H26N2O2/c1-12(2)15-10-9-13(3)11-16(15)21-17(20)19-18-14-7-5-4-6-8-14/h4-8,12-13,15-16,18H,9-11H2,1-3H3,(H,19,20)/t13-,15+,16?/m1/s1
InChIKeyMHHFDJASJBLLEJ-YISXUXMPSA-N
XLogP4.20
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N'-phenyl-2-propan-2-ylcyclohexane-1-carbohydrazide
CID 175475904
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11440296
[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,5R)-2-oxo-5-phenylcyclohexyl]carbamate
CID 162807999
(5-methyl-2-propan-2-ylcyclohexyl) N-(4-chlorophenyl)carbamate
CID 18370052
(5-methyl-2-propan-2-ylcyclohexyl) 3-phenylprop-2-ynoate
CID 2750811
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
(5-methyl-2-propan-2-ylcyclohexyl) N-carbamoylcarbamate
CID 121007431
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726
cis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate
CID 101412159

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-anilinocarbamate?
The IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-anilinocarbamate (CID 154685218) is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-anilinocarbamate.
What is the SMILES notation for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-anilinocarbamate?
The canonical SMILES for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-anilinocarbamate is CC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)NNc1ccccc1.
What is the InChIKey of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-anilinocarbamate?
The InChIKey is MHHFDJASJBLLEJ-YISXUXMPSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12(2)15-10-9-13(3)11-16(15)21-17(20)19-18-14-7-5-4-6-8-14/h4-8,12-13,15-16,18H,9-11H2,1-3H3,(H,19,20)/t13-,15+,16?/m1/s1.
What are the key properties of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-anilinocarbamate?
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-anilinocarbamate has a molecular weight of 290.41 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-anilinocarbamate is sourced from PubChem (CID 154685218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).