[5-(4-bromo-N-ethylanilino)-2-methyl-5-oxopentan-2-yl] carbamate

C15H21BrN2O3 — CID 174614423

IUPAC[5-(4-bromo-N-ethylanilino)-2-methyl-5-oxopentan-2-yl] carbamate
SMILESCCN(C(=O)CCC(C)(C)OC(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O3/c1-4-18(12-7-5-11(16)6-8-12)13(19)9-10-15(2,3)21-14(17)20/h5-8H,4,9-10H2,1-3H3,(H2,17,20)
InChIKeyUUICBOUAECBMOA-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.46
Rot. Bonds6

About [5-(4-bromo-N-ethylanilino)-2-methyl-5-oxopentan-2-yl] carbamate

[5-(4-bromo-N-ethylanilino)-2-methyl-5-oxopentan-2-yl] carbamate (PubChem CID 174614423) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is [5-(4-bromo-N-ethylanilino)-2-methyl-5-oxopentan-2-yl] carbamate.

Molecular Properties

Compound Name[5-(4-bromo-N-ethylanilino)-2-methyl-5-oxopentan-2-yl] carbamate
PubChem CID174614423
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name[5-(4-bromo-N-ethylanilino)-2-methyl-5-oxopentan-2-yl] carbamate
SMILESCCN(C(=O)CCC(C)(C)OC(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O3/c1-4-18(12-7-5-11(16)6-8-12)13(19)9-10-15(2,3)21-14(17)20/h5-8H,4,9-10H2,1-3H3,(H2,17,20)
InChIKeyUUICBOUAECBMOA-UHFFFAOYSA-N
XLogP3.46
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(N-acetyl-4-bromoanilino)-N-ethyl-N-phenylacetamide
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N-(4-aminophenyl)-N-ethyl-3,4,4-trimethylpentanamide
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tert-butyl N-[2-(4-bromo-N-ethylanilino)ethyl]carbamate;tert-butyl N-[2-(4-bromo-N-ethylanilino)-2-oxoethyl]carbamate;oxolane
CID 159836452
ethyl N-(4-bromophenyl)-N-methylcarbamate
CID 131862849
ethyl N-(4-bromophenyl)-N-(cyanomethyl)carbamate
CID 174355320
4-amino-N-(4-bromophenyl)-N-(2-butoxyethyl)butanamide
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N-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-N'-ethyl-N'-(4-fluorophenyl)butanediamide
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CID 107027712

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromo-N-ethylanilino)-2-methyl-5-oxopentan-2-yl] carbamate?
The IUPAC name of [5-(4-bromo-N-ethylanilino)-2-methyl-5-oxopentan-2-yl] carbamate (CID 174614423) is [5-(4-bromo-N-ethylanilino)-2-methyl-5-oxopentan-2-yl] carbamate.
What is the SMILES notation for [5-(4-bromo-N-ethylanilino)-2-methyl-5-oxopentan-2-yl] carbamate?
The canonical SMILES for [5-(4-bromo-N-ethylanilino)-2-methyl-5-oxopentan-2-yl] carbamate is CCN(C(=O)CCC(C)(C)OC(N)=O)c1ccc(Br)cc1.
What is the InChIKey of [5-(4-bromo-N-ethylanilino)-2-methyl-5-oxopentan-2-yl] carbamate?
The InChIKey is UUICBOUAECBMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-4-18(12-7-5-11(16)6-8-12)13(19)9-10-15(2,3)21-14(17)20/h5-8H,4,9-10H2,1-3H3,(H2,17,20).
What are the key properties of [5-(4-bromo-N-ethylanilino)-2-methyl-5-oxopentan-2-yl] carbamate?
[5-(4-bromo-N-ethylanilino)-2-methyl-5-oxopentan-2-yl] carbamate has a molecular weight of 357.25 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromo-N-ethylanilino)-2-methyl-5-oxopentan-2-yl] carbamate is sourced from PubChem (CID 174614423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).