methyl N-[3-[2-(3-bromo-4-fluorophenyl)ethylamino]-3-oxopropyl]carbamate

C13H16BrFN2O3 — CID 56783360

IUPACmethyl N-[3-[2-(3-bromo-4-fluorophenyl)ethylamino]-3-oxopropyl]carbamate
SMILESCOC(=O)NCCC(=O)NCCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFN2O3/c1-20-13(19)17-7-5-12(18)16-6-4-9-2-3-11(15)10(14)8-9/h2-3,8H,4-7H2,1H3,(H,16,18)(H,17,19)
InChIKeyMWCBHMBYSHCFHG-UHFFFAOYSA-N
MW347.18 g/mol
LogP1.99
Rot. Bonds6

About methyl N-[3-[2-(3-bromo-4-fluorophenyl)ethylamino]-3-oxopropyl]carbamate

methyl N-[3-[2-(3-bromo-4-fluorophenyl)ethylamino]-3-oxopropyl]carbamate (PubChem CID 56783360) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is methyl N-[3-[2-(3-bromo-4-fluorophenyl)ethylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[2-(3-bromo-4-fluorophenyl)ethylamino]-3-oxopropyl]carbamate
PubChem CID56783360
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Namemethyl N-[3-[2-(3-bromo-4-fluorophenyl)ethylamino]-3-oxopropyl]carbamate
SMILESCOC(=O)NCCC(=O)NCCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFN2O3/c1-20-13(19)17-7-5-12(18)16-6-4-9-2-3-11(15)10(14)8-9/h2-3,8H,4-7H2,1H3,(H,16,18)(H,17,19)
InChIKeyMWCBHMBYSHCFHG-UHFFFAOYSA-N
XLogP1.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(benzenesulfonamido)-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 52703842
(2S)-2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 119299748
(2R)-2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 119299762
N-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 55898150
N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119742387
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111505097
tert-butyl N-[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropyl]carbamate
CID 86673951
N-[2-[2-(3-bromo-4-fluorophenyl)ethylamino]-2-oxoethyl]-4-ethoxybenzamide
CID 60552806
N-[2-(3-bromo-4-fluorophenyl)ethyl]-4-methoxypiperidine-4-carboxamide
CID 119742392
N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,3,4-trimethoxybenzamide
CID 60536373
tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate
CID 68945213
N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methylsulfonylcyclopropane-1-carboxamide
CID 166211002

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[2-(3-bromo-4-fluorophenyl)ethylamino]-3-oxopropyl]carbamate?
The IUPAC name of methyl N-[3-[2-(3-bromo-4-fluorophenyl)ethylamino]-3-oxopropyl]carbamate (CID 56783360) is methyl N-[3-[2-(3-bromo-4-fluorophenyl)ethylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for methyl N-[3-[2-(3-bromo-4-fluorophenyl)ethylamino]-3-oxopropyl]carbamate?
The canonical SMILES for methyl N-[3-[2-(3-bromo-4-fluorophenyl)ethylamino]-3-oxopropyl]carbamate is COC(=O)NCCC(=O)NCCc1ccc(F)c(Br)c1.
What is the InChIKey of methyl N-[3-[2-(3-bromo-4-fluorophenyl)ethylamino]-3-oxopropyl]carbamate?
The InChIKey is MWCBHMBYSHCFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c1-20-13(19)17-7-5-12(18)16-6-4-9-2-3-11(15)10(14)8-9/h2-3,8H,4-7H2,1H3,(H,16,18)(H,17,19).
What are the key properties of methyl N-[3-[2-(3-bromo-4-fluorophenyl)ethylamino]-3-oxopropyl]carbamate?
methyl N-[3-[2-(3-bromo-4-fluorophenyl)ethylamino]-3-oxopropyl]carbamate has a molecular weight of 347.18 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[2-(3-bromo-4-fluorophenyl)ethylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 56783360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).