[4-[[4-carbamoyloxy-4-(2,6-dimethylphenyl)cyclohexyl]methyl]-1-(2,6-dimethylphenyl)cyclohexyl] carbamate

C31H42N2O4 — CID 66879564

IUPAC[4-[[4-carbamoyloxy-4-(2,6-dimethylphenyl)cyclohexyl]methyl]-1-(2,6-dimethylphenyl)cyclohexyl] carbamate
SMILESCc1cccc(C)c1C1(OC(N)=O)CCC(CC2CCC(OC(N)=O)(c3c(C)cccc3C)CC2)CC1
InChIInChI=1S/C31H42N2O4/c1-20-7-5-8-21(2)26(20)30(36-28(32)34)15-11-24(12-16-30)19-25-13-17-31(18-14-25,37-29(33)35)27-22(3)9-6-10-23(27)4/h5-10,24-25H,11-19H2,1-4H3,(H2,32,34)(H2,33,35)
InChIKeyPRTCZQXNYAQCBA-UHFFFAOYSA-N
MW506.69 g/mol
LogP6.97
Rot. Bonds6

About [4-[[4-carbamoyloxy-4-(2,6-dimethylphenyl)cyclohexyl]methyl]-1-(2,6-dimethylphenyl)cyclohexyl] carbamate

[4-[[4-carbamoyloxy-4-(2,6-dimethylphenyl)cyclohexyl]methyl]-1-(2,6-dimethylphenyl)cyclohexyl] carbamate (PubChem CID 66879564) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is [4-[[4-carbamoyloxy-4-(2,6-dimethylphenyl)cyclohexyl]methyl]-1-(2,6-dimethylphenyl)cyclohexyl] carbamate.

Molecular Properties

Compound Name[4-[[4-carbamoyloxy-4-(2,6-dimethylphenyl)cyclohexyl]methyl]-1-(2,6-dimethylphenyl)cyclohexyl] carbamate
PubChem CID66879564
Molecular FormulaC31H42N2O4
Molecular Weight506.69 g/mol
Exact Mass506.31
IUPAC Name[4-[[4-carbamoyloxy-4-(2,6-dimethylphenyl)cyclohexyl]methyl]-1-(2,6-dimethylphenyl)cyclohexyl] carbamate
SMILESCc1cccc(C)c1C1(OC(N)=O)CCC(CC2CCC(OC(N)=O)(c3c(C)cccc3C)CC2)CC1
InChIInChI=1S/C31H42N2O4/c1-20-7-5-8-21(2)26(20)30(36-28(32)34)15-11-24(12-16-30)19-25-13-17-31(18-14-25,37-29(33)35)27-22(3)9-6-10-23(27)4/h5-10,24-25H,11-19H2,1-4H3,(H2,32,34)(H2,33,35)
InChIKeyPRTCZQXNYAQCBA-UHFFFAOYSA-N
XLogP6.97
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[[4-carbamoyloxy-4-(2,6-dimethylphenyl)cyclohexyl]methyl]-1-(2,6-dimethylphenyl)cyclohexyl] carbamate with MolForge

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Related Compounds

ethyl 2-[3-methyl-2-[4-methyl-4-(trifluoromethoxy)cyclohexyl]phenyl]acetate
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CID 82823611
cyclopentylmethyl 2-amino-6-methylbenzoate
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CID 63248844

Frequently Asked Questions

What is the IUPAC name of [4-[[4-carbamoyloxy-4-(2,6-dimethylphenyl)cyclohexyl]methyl]-1-(2,6-dimethylphenyl)cyclohexyl] carbamate?
The IUPAC name of [4-[[4-carbamoyloxy-4-(2,6-dimethylphenyl)cyclohexyl]methyl]-1-(2,6-dimethylphenyl)cyclohexyl] carbamate (CID 66879564) is [4-[[4-carbamoyloxy-4-(2,6-dimethylphenyl)cyclohexyl]methyl]-1-(2,6-dimethylphenyl)cyclohexyl] carbamate.
What is the SMILES notation for [4-[[4-carbamoyloxy-4-(2,6-dimethylphenyl)cyclohexyl]methyl]-1-(2,6-dimethylphenyl)cyclohexyl] carbamate?
The canonical SMILES for [4-[[4-carbamoyloxy-4-(2,6-dimethylphenyl)cyclohexyl]methyl]-1-(2,6-dimethylphenyl)cyclohexyl] carbamate is Cc1cccc(C)c1C1(OC(N)=O)CCC(CC2CCC(OC(N)=O)(c3c(C)cccc3C)CC2)CC1.
What is the InChIKey of [4-[[4-carbamoyloxy-4-(2,6-dimethylphenyl)cyclohexyl]methyl]-1-(2,6-dimethylphenyl)cyclohexyl] carbamate?
The InChIKey is PRTCZQXNYAQCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-20-7-5-8-21(2)26(20)30(36-28(32)34)15-11-24(12-16-30)19-25-13-17-31(18-14-25,37-29(33)35)27-22(3)9-6-10-23(27)4/h5-10,24-25H,11-19H2,1-4H3,(H2,32,34)(H2,33,35).
What are the key properties of [4-[[4-carbamoyloxy-4-(2,6-dimethylphenyl)cyclohexyl]methyl]-1-(2,6-dimethylphenyl)cyclohexyl] carbamate?
[4-[[4-carbamoyloxy-4-(2,6-dimethylphenyl)cyclohexyl]methyl]-1-(2,6-dimethylphenyl)cyclohexyl] carbamate has a molecular weight of 506.69 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-carbamoyloxy-4-(2,6-dimethylphenyl)cyclohexyl]methyl]-1-(2,6-dimethylphenyl)cyclohexyl] carbamate is sourced from PubChem (CID 66879564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).