2-methylpropyl N-[2-(4-bromophenoxy)ethyl]-N-(4,4-dimethylcyclohexyl)carbamate

C21H32BrNO3 — CID 90902117

IUPAC2-methylpropyl N-[2-(4-bromophenoxy)ethyl]-N-(4,4-dimethylcyclohexyl)carbamate
SMILESCC(C)COC(=O)N(CCOc1ccc(Br)cc1)C1CCC(C)(C)CC1
InChIInChI=1S/C21H32BrNO3/c1-16(2)15-26-20(24)23(18-9-11-21(3,4)12-10-18)13-14-25-19-7-5-17(22)6-8-19/h5-8,16,18H,9-15H2,1-4H3
InChIKeyDKBVTCRHXBFHPG-UHFFFAOYSA-N
MW426.40 g/mol
LogP5.89
Rot. Bonds7

About 2-methylpropyl N-[2-(4-bromophenoxy)ethyl]-N-(4,4-dimethylcyclohexyl)carbamate

2-methylpropyl N-[2-(4-bromophenoxy)ethyl]-N-(4,4-dimethylcyclohexyl)carbamate (PubChem CID 90902117) has the molecular formula C21H32BrNO3 and a molecular weight of 426.40 g/mol. Its IUPAC name is 2-methylpropyl N-[2-(4-bromophenoxy)ethyl]-N-(4,4-dimethylcyclohexyl)carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[2-(4-bromophenoxy)ethyl]-N-(4,4-dimethylcyclohexyl)carbamate
PubChem CID90902117
Molecular FormulaC21H32BrNO3
Molecular Weight426.40 g/mol
Exact Mass425.16
IUPAC Name2-methylpropyl N-[2-(4-bromophenoxy)ethyl]-N-(4,4-dimethylcyclohexyl)carbamate
SMILESCC(C)COC(=O)N(CCOc1ccc(Br)cc1)C1CCC(C)(C)CC1
InChIInChI=1S/C21H32BrNO3/c1-16(2)15-26-20(24)23(18-9-11-21(3,4)12-10-18)13-14-25-19-7-5-17(22)6-8-19/h5-8,16,18H,9-15H2,1-4H3
InChIKeyDKBVTCRHXBFHPG-UHFFFAOYSA-N
XLogP5.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.40
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[2-(4-bromophenoxy)ethyl]-N-(4,4-dimethylcyclohexyl)carbamate?
The IUPAC name of 2-methylpropyl N-[2-(4-bromophenoxy)ethyl]-N-(4,4-dimethylcyclohexyl)carbamate (CID 90902117) is 2-methylpropyl N-[2-(4-bromophenoxy)ethyl]-N-(4,4-dimethylcyclohexyl)carbamate.
What is the SMILES notation for 2-methylpropyl N-[2-(4-bromophenoxy)ethyl]-N-(4,4-dimethylcyclohexyl)carbamate?
The canonical SMILES for 2-methylpropyl N-[2-(4-bromophenoxy)ethyl]-N-(4,4-dimethylcyclohexyl)carbamate is CC(C)COC(=O)N(CCOc1ccc(Br)cc1)C1CCC(C)(C)CC1.
What is the InChIKey of 2-methylpropyl N-[2-(4-bromophenoxy)ethyl]-N-(4,4-dimethylcyclohexyl)carbamate?
The InChIKey is DKBVTCRHXBFHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrNO3/c1-16(2)15-26-20(24)23(18-9-11-21(3,4)12-10-18)13-14-25-19-7-5-17(22)6-8-19/h5-8,16,18H,9-15H2,1-4H3.
What are the key properties of 2-methylpropyl N-[2-(4-bromophenoxy)ethyl]-N-(4,4-dimethylcyclohexyl)carbamate?
2-methylpropyl N-[2-(4-bromophenoxy)ethyl]-N-(4,4-dimethylcyclohexyl)carbamate has a molecular weight of 426.40 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[2-(4-bromophenoxy)ethyl]-N-(4,4-dimethylcyclohexyl)carbamate is sourced from PubChem (CID 90902117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).