benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate

C17H17BrN2O3 — CID 165430807

IUPACbenzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate
SMILESO=C(CCNC(=O)OCc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O3/c18-14-6-8-15(9-7-14)20-16(21)10-11-19-17(22)23-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,22)(H,20,21)
InChIKeySGVIFPTWMYFXSS-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.70
Rot. Bonds6

About benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate

benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate (PubChem CID 165430807) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate
PubChem CID165430807
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Namebenzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate
SMILESO=C(CCNC(=O)OCc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O3/c18-14-6-8-15(9-7-14)20-16(21)10-11-19-17(22)23-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,22)(H,20,21)
InChIKeySGVIFPTWMYFXSS-UHFFFAOYSA-N
XLogP3.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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benzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate
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benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate
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[2-(4-bromophenyl)-2-oxoethyl] 3-(phenylmethoxycarbonylamino)propanoate
CID 5000213
benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate
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benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]but-3-ynyl]carbamate
CID 58664814
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
4-bromo-N-[3-oxo-3-(4-phenoxyanilino)propyl]benzamide
CID 18230701
benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
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CID 60596184

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate?
The IUPAC name of benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate (CID 165430807) is benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate is O=C(CCNC(=O)OCc1ccccc1)Nc1ccc(Br)cc1.
What is the InChIKey of benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate?
The InChIKey is SGVIFPTWMYFXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c18-14-6-8-15(9-7-14)20-16(21)10-11-19-17(22)23-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,22)(H,20,21).
What are the key properties of benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate?
benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate has a molecular weight of 377.24 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate is sourced from PubChem (CID 165430807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).