methyl N-[4-(3-bromo-5-chloro-2-ethoxyanilino)-4-oxobutyl]-N-methylcarbamate

C15H20BrClN2O4 — CID 86891822

IUPACmethyl N-[4-(3-bromo-5-chloro-2-ethoxyanilino)-4-oxobutyl]-N-methylcarbamate
SMILESCCOc1c(Br)cc(Cl)cc1NC(=O)CCCN(C)C(=O)OC
InChIInChI=1S/C15H20BrClN2O4/c1-4-23-14-11(16)8-10(17)9-12(14)18-13(20)6-5-7-19(2)15(21)22-3/h8-9H,4-7H2,1-3H3,(H,18,20)
InChIKeyOXRCTGJTYQKHOS-UHFFFAOYSA-N
MW407.69 g/mol
LogP3.92
Rot. Bonds7

About methyl N-[4-(3-bromo-5-chloro-2-ethoxyanilino)-4-oxobutyl]-N-methylcarbamate

methyl N-[4-(3-bromo-5-chloro-2-ethoxyanilino)-4-oxobutyl]-N-methylcarbamate (PubChem CID 86891822) has the molecular formula C15H20BrClN2O4 and a molecular weight of 407.69 g/mol. Its IUPAC name is methyl N-[4-(3-bromo-5-chloro-2-ethoxyanilino)-4-oxobutyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-(3-bromo-5-chloro-2-ethoxyanilino)-4-oxobutyl]-N-methylcarbamate
PubChem CID86891822
Molecular FormulaC15H20BrClN2O4
Molecular Weight407.69 g/mol
Exact Mass406.03
IUPAC Namemethyl N-[4-(3-bromo-5-chloro-2-ethoxyanilino)-4-oxobutyl]-N-methylcarbamate
SMILESCCOc1c(Br)cc(Cl)cc1NC(=O)CCCN(C)C(=O)OC
InChIInChI=1S/C15H20BrClN2O4/c1-4-23-14-11(16)8-10(17)9-12(14)18-13(20)6-5-7-19(2)15(21)22-3/h8-9H,4-7H2,1-3H3,(H,18,20)
InChIKeyOXRCTGJTYQKHOS-UHFFFAOYSA-N
XLogP3.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.69
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-N-(3-bromo-5-chloro-2-ethoxyphenyl)hexanamide
CID 43704625
N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-(methylamino)butanamide
CID 60843123
N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-(4-methoxyphenyl)propanamide
CID 26159691
N-(3-bromo-5-chloro-2-ethoxyphenyl)but-2-enamide
CID 112725225
N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-(1H-indol-3-yl)propanamide
CID 26159622
N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-fluorobenzamide
CID 26159493
4-bromo-N-(3-bromo-5-chloro-2-ethoxyphenyl)-1H-pyrrole-2-carboxamide
CID 60710210
tert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate
CID 129032583
N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-chlorobenzamide
CID 30208430
N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-methylpyrrolidine-3-carboxamide
CID 63714766
N-(3-bromo-5-chloro-2-methoxyphenyl)-2-(methylamino)acetamide
CID 43704379
3-(3-bromo-5-chloro-2-ethoxyphenyl)-1-[1-(furan-2-yl)ethyl]-1-methylurea
CID 86869851

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(3-bromo-5-chloro-2-ethoxyanilino)-4-oxobutyl]-N-methylcarbamate?
The IUPAC name of methyl N-[4-(3-bromo-5-chloro-2-ethoxyanilino)-4-oxobutyl]-N-methylcarbamate (CID 86891822) is methyl N-[4-(3-bromo-5-chloro-2-ethoxyanilino)-4-oxobutyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-(3-bromo-5-chloro-2-ethoxyanilino)-4-oxobutyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4-(3-bromo-5-chloro-2-ethoxyanilino)-4-oxobutyl]-N-methylcarbamate is CCOc1c(Br)cc(Cl)cc1NC(=O)CCCN(C)C(=O)OC.
What is the InChIKey of methyl N-[4-(3-bromo-5-chloro-2-ethoxyanilino)-4-oxobutyl]-N-methylcarbamate?
The InChIKey is OXRCTGJTYQKHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClN2O4/c1-4-23-14-11(16)8-10(17)9-12(14)18-13(20)6-5-7-19(2)15(21)22-3/h8-9H,4-7H2,1-3H3,(H,18,20).
What are the key properties of methyl N-[4-(3-bromo-5-chloro-2-ethoxyanilino)-4-oxobutyl]-N-methylcarbamate?
methyl N-[4-(3-bromo-5-chloro-2-ethoxyanilino)-4-oxobutyl]-N-methylcarbamate has a molecular weight of 407.69 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(3-bromo-5-chloro-2-ethoxyanilino)-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 86891822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).