N-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide

C20H20BrFN2O4 — CID 55792486

IUPACN-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)CCNC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C20H20BrFN2O4/c1-2-24(11-13-3-6-17-18(9-13)28-12-27-17)19(25)7-8-23-20(26)15-10-14(22)4-5-16(15)21/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,23,26)
InChIKeyLCYVLHIFBAVFAC-UHFFFAOYSA-N
MW451.29 g/mol
LogP3.49
Rot. Bonds7

About N-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide

N-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide (PubChem CID 55792486) has the molecular formula C20H20BrFN2O4 and a molecular weight of 451.29 g/mol. Its IUPAC name is N-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide
PubChem CID55792486
Molecular FormulaC20H20BrFN2O4
Molecular Weight451.29 g/mol
Exact Mass450.06
IUPAC NameN-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)CCNC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C20H20BrFN2O4/c1-2-24(11-13-3-6-17-18(9-13)28-12-27-17)19(25)7-8-23-20(26)15-10-14(22)4-5-16(15)21/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,23,26)
InChIKeyLCYVLHIFBAVFAC-UHFFFAOYSA-N
XLogP3.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethyl-5-methoxybenzamide
CID 55372001
4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide
CID 18160684
N-[3-(1,3-benzodioxol-5-yl)propyl]-2-bromobenzamide
CID 110371214
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea
CID 42723712
3-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpropanamide
CID 55595029
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea
CID 78874741
N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-oxopropyl]-2-chlorobenzamide
CID 30509898
N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 51192543
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
2-bromo-N-[3-(diethylamino)propyl]-5-fluorobenzamide
CID 24694683
2-bromo-5-fluoro-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 9210550

Frequently Asked Questions

What is the IUPAC name of N-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide?
The IUPAC name of N-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide (CID 55792486) is N-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide.
What is the SMILES notation for N-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide?
The canonical SMILES for N-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)CCNC(=O)c1cc(F)ccc1Br.
What is the InChIKey of N-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide?
The InChIKey is LCYVLHIFBAVFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O4/c1-2-24(11-13-3-6-17-18(9-13)28-12-27-17)19(25)7-8-23-20(26)15-10-14(22)4-5-16(15)21/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,23,26).
What are the key properties of N-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide?
N-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide has a molecular weight of 451.29 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide is sourced from PubChem (CID 55792486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).