benzyl N-[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]carbamate

C30H36N2O2 — CID 10813700

IUPACbenzyl N-[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]carbamate
SMILESCc1cc(C2(c3cc(C)c(NC(=O)OCc4ccccc4)c(C)c3)CCCCC2)cc(C)c1N
InChIInChI=1S/C30H36N2O2/c1-20-15-25(16-21(2)27(20)31)30(13-9-6-10-14-30)26-17-22(3)28(23(4)18-26)32-29(33)34-19-24-11-7-5-8-12-24/h5,7-8,11-12,15-18H,6,9-10,13-14,19,31H2,1-4H3,(H,32,33)
InChIKeyMCZWBPDWHQDLCN-UHFFFAOYSA-N
MW456.63 g/mol
LogP7.50
Rot. Bonds5

About benzyl N-[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]carbamate

benzyl N-[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]carbamate (PubChem CID 10813700) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is benzyl N-[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]carbamate
PubChem CID10813700
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC Namebenzyl N-[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]carbamate
SMILESCc1cc(C2(c3cc(C)c(NC(=O)OCc4ccccc4)c(C)c3)CCCCC2)cc(C)c1N
InChIInChI=1S/C30H36N2O2/c1-20-15-25(16-21(2)27(20)31)30(13-9-6-10-14-30)26-17-22(3)28(23(4)18-26)32-29(33)34-19-24-11-7-5-8-12-24/h5,7-8,11-12,15-18H,6,9-10,13-14,19,31H2,1-4H3,(H,32,33)
InChIKeyMCZWBPDWHQDLCN-UHFFFAOYSA-N
XLogP7.50
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]carbamate?
The IUPAC name of benzyl N-[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]carbamate (CID 10813700) is benzyl N-[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]carbamate?
The canonical SMILES for benzyl N-[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]carbamate is Cc1cc(C2(c3cc(C)c(NC(=O)OCc4ccccc4)c(C)c3)CCCCC2)cc(C)c1N.
What is the InChIKey of benzyl N-[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]carbamate?
The InChIKey is MCZWBPDWHQDLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-20-15-25(16-21(2)27(20)31)30(13-9-6-10-14-30)26-17-22(3)28(23(4)18-26)32-29(33)34-19-24-11-7-5-8-12-24/h5,7-8,11-12,15-18H,6,9-10,13-14,19,31H2,1-4H3,(H,32,33).
What are the key properties of benzyl N-[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]carbamate?
benzyl N-[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]carbamate has a molecular weight of 456.63 g/mol, XLogP of 7.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]carbamate is sourced from PubChem (CID 10813700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).