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

C18H26BrClN2O4 — CID 129032587

IUPACtert-butyl N-[5-(4-bromo-2-chloro-5-methoxyanilino)-5-oxopentyl]-N-methylcarbamate
SMILESCOc1cc(NC(=O)CCCCN(C)C(=O)OC(C)(C)C)c(Cl)cc1Br
InChIInChI=1S/C18H26BrClN2O4/c1-18(2,3)26-17(24)22(4)9-7-6-8-16(23)21-14-11-15(25-5)12(19)10-13(14)20/h10-11H,6-9H2,1-5H3,(H,21,23)
InChIKeyGEIBTAIWZHFMRE-UHFFFAOYSA-N
MW449.77 g/mol
LogP5.09
Rot. Bonds7

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

tert-butyl N-[5-(4-bromo-2-chloro-5-methoxyanilino)-5-oxopentyl]-N-methylcarbamate (PubChem CID 129032587) has the molecular formula C18H26BrClN2O4 and a molecular weight of 449.77 g/mol. Its IUPAC name is tert-butyl N-[5-(4-bromo-2-chloro-5-methoxyanilino)-5-oxopentyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-bromo-2-chloro-5-methoxyanilino)-5-oxopentyl]-N-methylcarbamate
PubChem CID129032587
Molecular FormulaC18H26BrClN2O4
Molecular Weight449.77 g/mol
Exact Mass448.08
IUPAC Nametert-butyl N-[5-(4-bromo-2-chloro-5-methoxyanilino)-5-oxopentyl]-N-methylcarbamate
SMILESCOc1cc(NC(=O)CCCCN(C)C(=O)OC(C)(C)C)c(Cl)cc1Br
InChIInChI=1S/C18H26BrClN2O4/c1-18(2,3)26-17(24)22(4)9-7-6-8-16(23)21-14-11-15(25-5)12(19)10-13(14)20/h10-11H,6-9H2,1-5H3,(H,21,23)
InChIKeyGEIBTAIWZHFMRE-UHFFFAOYSA-N
XLogP5.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.77
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate
CID 129032583
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
tert-butyl N-[5-(4,5-dichloro-2-prop-2-enoxyphenyl)-5-oxopentyl]-N-methylcarbamate;ethane
CID 156723244
methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
methyl N-[4-(3-bromo-5-chloro-2-ethoxyanilino)-4-oxobutyl]-N-methylcarbamate
CID 86891822
tert-butyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 163409952
N-(2-chloro-4,5-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 18139937
tert-butyl N-methyl-N-[4-oxo-4-(2-pyrrolidin-1-ylanilino)butyl]carbamate
CID 60595272
5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-(2-chloro-4-formyl-5-methoxyphenyl)pentanamide
CID 129054897
7-amino-N-(4-chloro-2,5-dimethoxyphenyl)heptanamide;hydrochloride
CID 119683375
N-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentanamide
CID 43040630

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-bromo-2-chloro-5-methoxyanilino)-5-oxopentyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-(4-bromo-2-chloro-5-methoxyanilino)-5-oxopentyl]-N-methylcarbamate (CID 129032587) is tert-butyl N-[5-(4-bromo-2-chloro-5-methoxyanilino)-5-oxopentyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-(4-bromo-2-chloro-5-methoxyanilino)-5-oxopentyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-(4-bromo-2-chloro-5-methoxyanilino)-5-oxopentyl]-N-methylcarbamate is COc1cc(NC(=O)CCCCN(C)C(=O)OC(C)(C)C)c(Cl)cc1Br.
What is the InChIKey of tert-butyl N-[5-(4-bromo-2-chloro-5-methoxyanilino)-5-oxopentyl]-N-methylcarbamate?
The InChIKey is GEIBTAIWZHFMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrClN2O4/c1-18(2,3)26-17(24)22(4)9-7-6-8-16(23)21-14-11-15(25-5)12(19)10-13(14)20/h10-11H,6-9H2,1-5H3,(H,21,23).
What are the key properties of tert-butyl N-[5-(4-bromo-2-chloro-5-methoxyanilino)-5-oxopentyl]-N-methylcarbamate?
tert-butyl N-[5-(4-bromo-2-chloro-5-methoxyanilino)-5-oxopentyl]-N-methylcarbamate has a molecular weight of 449.77 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-bromo-2-chloro-5-methoxyanilino)-5-oxopentyl]-N-methylcarbamate is sourced from PubChem (CID 129032587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).