[(1S,2R)-2-methylcyclohexyl] N-[4-[[4-[[(1S,2R)-2-methylcyclohexyl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate

C29H38N2O4 — CID 124919110

IUPAC[(1S,2R)-2-methylcyclohexyl] N-[4-[[4-[[(1S,2R)-2-methylcyclohexyl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESC[C@@H]1CCCC[C@@H]1OC(=O)Nc1ccc(Cc2ccc(NC(=O)O[C@H]3CCCC[C@H]3C)cc2)cc1
InChIInChI=1S/C29H38N2O4/c1-20-7-3-5-9-26(20)34-28(32)30-24-15-11-22(12-16-24)19-23-13-17-25(18-14-23)31-29(33)35-27-10-6-4-8-21(27)2/h11-18,20-21,26-27H,3-10,19H2,1-2H3,(H,30,32)(H,31,33)/t20-,21-,26+,27+/m1/s1
InChIKeyPZGLNYOOHRUUDU-UXUXNBJMSA-N
MW478.63 g/mol
LogP7.53
Rot. Bonds6

About [(1S,2R)-2-methylcyclohexyl] N-[4-[[4-[[(1S,2R)-2-methylcyclohexyl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate

[(1S,2R)-2-methylcyclohexyl] N-[4-[[4-[[(1S,2R)-2-methylcyclohexyl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate (PubChem CID 124919110) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is [(1S,2R)-2-methylcyclohexyl] N-[4-[[4-[[(1S,2R)-2-methylcyclohexyl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name[(1S,2R)-2-methylcyclohexyl] N-[4-[[4-[[(1S,2R)-2-methylcyclohexyl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate
PubChem CID124919110
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name[(1S,2R)-2-methylcyclohexyl] N-[4-[[4-[[(1S,2R)-2-methylcyclohexyl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESC[C@@H]1CCCC[C@@H]1OC(=O)Nc1ccc(Cc2ccc(NC(=O)O[C@H]3CCCC[C@H]3C)cc2)cc1
InChIInChI=1S/C29H38N2O4/c1-20-7-3-5-9-26(20)34-28(32)30-24-15-11-22(12-16-24)19-23-13-17-25(18-14-23)31-29(33)35-27-10-6-4-8-21(27)2/h11-18,20-21,26-27H,3-10,19H2,1-2H3,(H,30,32)(H,31,33)/t20-,21-,26+,27+/m1/s1
InChIKeyPZGLNYOOHRUUDU-UXUXNBJMSA-N
XLogP7.53
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S,2R)-2-methylcyclohexyl] N-[4-[[4-[[(1S,2R)-2-methylcyclohexyl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate with MolForge

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Related Compounds

(2-methylcyclohexyl) N-(2-methoxyphenyl)carbamate
CID 3641247
(2-methylcyclohexyl) 2-(4-aminophenyl)acetate
CID 61277634
(2-aminocyclopentyl) N-(4-fluorophenyl)carbamate
CID 113395530
[2-(aminomethyl)cyclohexyl] N-(4-chlorophenyl)carbamate
CID 79337964
[2-(aminomethyl)cyclopentyl] N-(4-cyanophenyl)carbamate
CID 79337148
[(1S,2S)-2-(diethylamino)cyclohexyl] N-(4-propoxyphenyl)carbamate
CID 23620550
N-[4-(cyclopropylcarbamoylamino)phenyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide
CID 96532780
prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 3455881
(2-methylcyclohexyl) methylsulfanylformate
CID 162486245
[(3aR,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-ethylphenyl)carbamate
CID 163669562
tert-butyl N-[4-[(cyclohexylamino)methyl]phenyl]carbamate
CID 107239611
tert-butyl N-[4-[(cycloheptylamino)methyl]phenyl]carbamate
CID 107239571

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-methylcyclohexyl] N-[4-[[4-[[(1S,2R)-2-methylcyclohexyl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The IUPAC name of [(1S,2R)-2-methylcyclohexyl] N-[4-[[4-[[(1S,2R)-2-methylcyclohexyl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate (CID 124919110) is [(1S,2R)-2-methylcyclohexyl] N-[4-[[4-[[(1S,2R)-2-methylcyclohexyl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for [(1S,2R)-2-methylcyclohexyl] N-[4-[[4-[[(1S,2R)-2-methylcyclohexyl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The canonical SMILES for [(1S,2R)-2-methylcyclohexyl] N-[4-[[4-[[(1S,2R)-2-methylcyclohexyl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate is C[C@@H]1CCCC[C@@H]1OC(=O)Nc1ccc(Cc2ccc(NC(=O)O[C@H]3CCCC[C@H]3C)cc2)cc1.
What is the InChIKey of [(1S,2R)-2-methylcyclohexyl] N-[4-[[4-[[(1S,2R)-2-methylcyclohexyl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The InChIKey is PZGLNYOOHRUUDU-UXUXNBJMSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-20-7-3-5-9-26(20)34-28(32)30-24-15-11-22(12-16-24)19-23-13-17-25(18-14-23)31-29(33)35-27-10-6-4-8-21(27)2/h11-18,20-21,26-27H,3-10,19H2,1-2H3,(H,30,32)(H,31,33)/t20-,21-,26+,27+/m1/s1.
What are the key properties of [(1S,2R)-2-methylcyclohexyl] N-[4-[[4-[[(1S,2R)-2-methylcyclohexyl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate?
[(1S,2R)-2-methylcyclohexyl] N-[4-[[4-[[(1S,2R)-2-methylcyclohexyl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate has a molecular weight of 478.63 g/mol, XLogP of 7.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-methylcyclohexyl] N-[4-[[4-[[(1S,2R)-2-methylcyclohexyl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 124919110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).