methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate

C18H20BrNO3 — CID 126589168

IUPACmethyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate
SMILESCCc1ccc(OCc2cc(Br)ccc2NC(=O)OC)c(C)c1
InChIInChI=1S/C18H20BrNO3/c1-4-13-5-8-17(12(2)9-13)23-11-14-10-15(19)6-7-16(14)20-18(21)22-3/h5-10H,4,11H2,1-3H3,(H,20,21)
InChIKeyQTIPLYLXOLVHGV-UHFFFAOYSA-N
MW378.27 g/mol
LogP5.08
Rot. Bonds5

About methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate

methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate (PubChem CID 126589168) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate
PubChem CID126589168
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Namemethyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate
SMILESCCc1ccc(OCc2cc(Br)ccc2NC(=O)OC)c(C)c1
InChIInChI=1S/C18H20BrNO3/c1-4-13-5-8-17(12(2)9-13)23-11-14-10-15(19)6-7-16(14)20-18(21)22-3/h5-10H,4,11H2,1-3H3,(H,20,21)
InChIKeyQTIPLYLXOLVHGV-UHFFFAOYSA-N
XLogP5.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.27
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate
CID 129039275
1-[4-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-3-methylurea
CID 126515913
S-methyl N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 129039729
difluoromethyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-methoxyphenyl]carbamate
CID 126589188
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-methoxyphenyl]propanamide
CID 126588571
ethyl N-[5-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 126589055
difluoromethyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-fluorophenyl]carbamate
CID 126515964
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate
CID 126587970
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]propanamide
CID 126588569
N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide
CID 129039770
O-methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 126515977
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-propan-2-ylphenyl]carbamate
CID 129039211

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate (CID 126589168) is methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate is CCc1ccc(OCc2cc(Br)ccc2NC(=O)OC)c(C)c1.
What is the InChIKey of methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate?
The InChIKey is QTIPLYLXOLVHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-4-13-5-8-17(12(2)9-13)23-11-14-10-15(19)6-7-16(14)20-18(21)22-3/h5-10H,4,11H2,1-3H3,(H,20,21).
What are the key properties of methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate?
methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate has a molecular weight of 378.27 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate is sourced from PubChem (CID 126589168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).