ethyl N-[4-(N-benzyl-2-bromo-4-methoxyanilino)-4-oxobutyl]-N-methylcarbamate

C22H27BrN2O4 — CID 135028311

IUPACethyl N-[4-(N-benzyl-2-bromo-4-methoxyanilino)-4-oxobutyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)CCCC(=O)N(Cc1ccccc1)c1ccc(OC)cc1Br
InChIInChI=1S/C22H27BrN2O4/c1-4-29-22(27)24(2)14-8-11-21(26)25(16-17-9-6-5-7-10-17)20-13-12-18(28-3)15-19(20)23/h5-7,9-10,12-13,15H,4,8,11,14,16H2,1-3H3
InChIKeyQXFBHABEPMRSTA-UHFFFAOYSA-N
MW463.37 g/mol
LogP4.86
Rot. Bonds9

About ethyl N-[4-(N-benzyl-2-bromo-4-methoxyanilino)-4-oxobutyl]-N-methylcarbamate

ethyl N-[4-(N-benzyl-2-bromo-4-methoxyanilino)-4-oxobutyl]-N-methylcarbamate (PubChem CID 135028311) has the molecular formula C22H27BrN2O4 and a molecular weight of 463.37 g/mol. Its IUPAC name is ethyl N-[4-(N-benzyl-2-bromo-4-methoxyanilino)-4-oxobutyl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[4-(N-benzyl-2-bromo-4-methoxyanilino)-4-oxobutyl]-N-methylcarbamate
PubChem CID135028311
Molecular FormulaC22H27BrN2O4
Molecular Weight463.37 g/mol
Exact Mass462.12
IUPAC Nameethyl N-[4-(N-benzyl-2-bromo-4-methoxyanilino)-4-oxobutyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)CCCC(=O)N(Cc1ccccc1)c1ccc(OC)cc1Br
InChIInChI=1S/C22H27BrN2O4/c1-4-29-22(27)24(2)14-8-11-21(26)25(16-17-9-6-5-7-10-17)20-13-12-18(28-3)15-19(20)23/h5-7,9-10,12-13,15H,4,8,11,14,16H2,1-3H3
InChIKeyQXFBHABEPMRSTA-UHFFFAOYSA-N
XLogP4.86
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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N-benzyl-N-(4-methoxyphenyl)hexanamide
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ethyl N-[2-(4-methoxyphenyl)ethyl]-N-methylcarbamate
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N'-[(3-bromophenyl)methyl]-N'-(2,4-dimethoxyphenyl)-N-hydroxyhexanediamide
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tert-butyl N-benzyl-N-(2,5-dimethoxyphenyl)carbamate
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N-benzyl-N-(2-bromophenyl)-5-methoxyindole-1-carboxamide
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N-[(2-bromophenyl)methyl]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 78780684
2-amino-5-methoxy-N-methyl-N-(2-phenylethyl)benzamide
CID 61110256
N-benzyl-2-(2,4-dimethoxyphenyl)-N-methylacetamide
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N-(3-aminopropyl)-2-[(3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
CID 61420595

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(N-benzyl-2-bromo-4-methoxyanilino)-4-oxobutyl]-N-methylcarbamate?
The IUPAC name of ethyl N-[4-(N-benzyl-2-bromo-4-methoxyanilino)-4-oxobutyl]-N-methylcarbamate (CID 135028311) is ethyl N-[4-(N-benzyl-2-bromo-4-methoxyanilino)-4-oxobutyl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[4-(N-benzyl-2-bromo-4-methoxyanilino)-4-oxobutyl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[4-(N-benzyl-2-bromo-4-methoxyanilino)-4-oxobutyl]-N-methylcarbamate is CCOC(=O)N(C)CCCC(=O)N(Cc1ccccc1)c1ccc(OC)cc1Br.
What is the InChIKey of ethyl N-[4-(N-benzyl-2-bromo-4-methoxyanilino)-4-oxobutyl]-N-methylcarbamate?
The InChIKey is QXFBHABEPMRSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O4/c1-4-29-22(27)24(2)14-8-11-21(26)25(16-17-9-6-5-7-10-17)20-13-12-18(28-3)15-19(20)23/h5-7,9-10,12-13,15H,4,8,11,14,16H2,1-3H3.
What are the key properties of ethyl N-[4-(N-benzyl-2-bromo-4-methoxyanilino)-4-oxobutyl]-N-methylcarbamate?
ethyl N-[4-(N-benzyl-2-bromo-4-methoxyanilino)-4-oxobutyl]-N-methylcarbamate has a molecular weight of 463.37 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(N-benzyl-2-bromo-4-methoxyanilino)-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 135028311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).