tert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate

C17H24BrClN2O4 — CID 129032583

IUPACtert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate
SMILESCOc1cc(NC(=O)CCCN(C)C(=O)OC(C)(C)C)c(Cl)cc1Br
InChIInChI=1S/C17H24BrClN2O4/c1-17(2,3)25-16(23)21(4)8-6-7-15(22)20-13-10-14(24-5)11(18)9-12(13)19/h9-10H,6-8H2,1-5H3,(H,20,22)
InChIKeyQASZKFZZPPJCJN-UHFFFAOYSA-N
MW435.75 g/mol
LogP4.70
Rot. Bonds6

About tert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate

tert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate (PubChem CID 129032583) has the molecular formula C17H24BrClN2O4 and a molecular weight of 435.75 g/mol. Its IUPAC name is tert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate
PubChem CID129032583
Molecular FormulaC17H24BrClN2O4
Molecular Weight435.75 g/mol
Exact Mass434.06
IUPAC Nametert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate
SMILESCOc1cc(NC(=O)CCCN(C)C(=O)OC(C)(C)C)c(Cl)cc1Br
InChIInChI=1S/C17H24BrClN2O4/c1-17(2,3)25-16(23)21(4)8-6-7-15(22)20-13-10-14(24-5)11(18)9-12(13)19/h9-10H,6-8H2,1-5H3,(H,20,22)
InChIKeyQASZKFZZPPJCJN-UHFFFAOYSA-N
XLogP4.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.75
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[5-(4-bromo-2-chloro-5-methoxyanilino)-5-oxopentyl]-N-methylcarbamate
CID 129032587
tert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate
CID 60596780
tert-butyl N-[4-(2-fluoro-4-methylanilino)-4-oxobutyl]-N-methylcarbamate
CID 47082010
methyl N-[4-(3-bromo-5-chloro-2-ethoxyanilino)-4-oxobutyl]-N-methylcarbamate
CID 86891822
tert-butyl N-methyl-N-[4-oxo-4-(2-pyrrolidin-1-ylanilino)butyl]carbamate
CID 60595272
N-(2-chloro-4,5-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 18139937
N-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentanamide
CID 43040630
tert-butyl N-[3-[(6-chloro-4-oxo-2,3-dihydro-1,3-benzoxazin-7-yl)amino]propyl]-N-methylcarbamate
CID 59564320
tert-butyl N-[5-(4,5-dichloro-2-prop-2-enoxyphenyl)-5-oxopentyl]-N-methylcarbamate;ethane
CID 156723244
tert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate
CID 138972967
4-[[2-[acetyl(methyl)amino]acetyl]amino]-5-chloro-2-methoxybenzoic acid
CID 43614436
tert-butyl N-[4-(dimethylamino)-4-oxobutyl]-N-methylcarbamate
CID 19757668

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate (CID 129032583) is tert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate is COc1cc(NC(=O)CCCN(C)C(=O)OC(C)(C)C)c(Cl)cc1Br.
What is the InChIKey of tert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate?
The InChIKey is QASZKFZZPPJCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrClN2O4/c1-17(2,3)25-16(23)21(4)8-6-7-15(22)20-13-10-14(24-5)11(18)9-12(13)19/h9-10H,6-8H2,1-5H3,(H,20,22).
What are the key properties of tert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate?
tert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate has a molecular weight of 435.75 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 129032583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).