ethyl N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]carbamate

C12H15BrN2O3 — CID 112998523

IUPACethyl N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]carbamate
SMILESCCOC(=O)NCC(=O)Nc1ccc(C)c(Br)c1
InChIInChI=1S/C12H15BrN2O3/c1-3-18-12(17)14-7-11(16)15-9-5-4-8(2)10(13)6-9/h4-6H,3,7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyDPGKWLJHFQNIAN-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.44
Rot. Bonds4

About ethyl N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]carbamate

ethyl N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]carbamate (PubChem CID 112998523) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is ethyl N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]carbamate
PubChem CID112998523
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Nameethyl N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]carbamate
SMILESCCOC(=O)NCC(=O)Nc1ccc(C)c(Br)c1
InChIInChI=1S/C12H15BrN2O3/c1-3-18-12(17)14-7-11(16)15-9-5-4-8(2)10(13)6-9/h4-6H,3,7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyDPGKWLJHFQNIAN-UHFFFAOYSA-N
XLogP2.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-[2-(3,4-dimethylanilino)-2-oxoethyl]carbamate
CID 47187195
ethyl N-[2-(3,4-difluoroanilino)-2-oxoethyl]carbamate
CID 113002353
N-(3-bromo-4-methylphenyl)-3-ethoxypropanamide
CID 55219341
N-(3-bromo-4-methylphenyl)-2-chloroacetamide
CID 2110928
3-amino-N-(3-bromo-4-methylphenyl)-3-sulfanylidenepropanamide
CID 63334451
N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 112998503
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796
N-(3-bromo-4-methylphenyl)-3-methoxypropanamide
CID 55209257
2-(4-bromoanilino)-N-(3-bromo-4-methylphenyl)acetamide
CID 109008915
ethyl 4-[[2-(3-bromo-4-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003641
methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 112999894
N'-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)propanediamide
CID 108943352

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]carbamate?
The IUPAC name of ethyl N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]carbamate (CID 112998523) is ethyl N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]carbamate.
What is the SMILES notation for ethyl N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]carbamate?
The canonical SMILES for ethyl N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]carbamate is CCOC(=O)NCC(=O)Nc1ccc(C)c(Br)c1.
What is the InChIKey of ethyl N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]carbamate?
The InChIKey is DPGKWLJHFQNIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-3-18-12(17)14-7-11(16)15-9-5-4-8(2)10(13)6-9/h4-6H,3,7H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of ethyl N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]carbamate?
ethyl N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]carbamate has a molecular weight of 315.17 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]carbamate is sourced from PubChem (CID 112998523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).