benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate

C18H18Br2N2O3 — CID 55874161

IUPACbenzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate
SMILESO=C(CCCNC(=O)OCc1ccccc1)Nc1cc(Br)ccc1Br
InChIInChI=1S/C18H18Br2N2O3/c19-14-8-9-15(20)16(11-14)22-17(23)7-4-10-21-18(24)25-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,21,24)(H,22,23)
InChIKeyIIEJEMFSKTWTQV-UHFFFAOYSA-N
MW470.16 g/mol
LogP4.86
Rot. Bonds7

About benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate

benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate (PubChem CID 55874161) has the molecular formula C18H18Br2N2O3 and a molecular weight of 470.16 g/mol. Its IUPAC name is benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate
PubChem CID55874161
Molecular FormulaC18H18Br2N2O3
Molecular Weight470.16 g/mol
Exact Mass467.97
IUPAC Namebenzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate
SMILESO=C(CCCNC(=O)OCc1ccccc1)Nc1cc(Br)ccc1Br
InChIInChI=1S/C18H18Br2N2O3/c19-14-8-9-15(20)16(11-14)22-17(23)7-4-10-21-18(24)25-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,21,24)(H,22,23)
InChIKeyIIEJEMFSKTWTQV-UHFFFAOYSA-N
XLogP4.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.16
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[2-(dimethylcarbamoyl)anilino]-4-oxobutyl]carbamate
CID 55872499
benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate
CID 165430807
benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate
CID 56522555
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(2-bromo-5-methylphenyl)carbamate
CID 130581055
benzyl N-(5-diazo-4-oxopentyl)carbamate
CID 85177613
4-chloro-N-(2,5-dibromophenyl)butanamide
CID 63307782
benzyl N-(5-bromo-2-fluorophenyl)carbamate
CID 58686891
2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid
CID 45490396
benzyl N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate
CID 55823437
benzyl N-[3-(6-bromo-1H-benzimidazol-2-yl)propyl]carbamate
CID 142734525

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate (CID 55874161) is benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate is O=C(CCCNC(=O)OCc1ccccc1)Nc1cc(Br)ccc1Br.
What is the InChIKey of benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate?
The InChIKey is IIEJEMFSKTWTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2N2O3/c19-14-8-9-15(20)16(11-14)22-17(23)7-4-10-21-18(24)25-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,21,24)(H,22,23).
What are the key properties of benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate?
benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate has a molecular weight of 470.16 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate is sourced from PubChem (CID 55874161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).