3-bromo-N-[cyano-(2-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide

C19H18BrFN2O3 — CID 56572153

IUPAC3-bromo-N-[cyano-(2-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide
SMILESCCCOc1c(Br)cc(C(=O)NC(C#N)c2ccccc2F)cc1OC
InChIInChI=1S/C19H18BrFN2O3/c1-3-8-26-18-14(20)9-12(10-17(18)25-2)19(24)23-16(11-22)13-6-4-5-7-15(13)21/h4-7,9-10,16H,3,8H2,1-2H3,(H,23,24)
InChIKeyGHZFXPQKSXBWRN-UHFFFAOYSA-N
MW421.27 g/mol
LogP4.38
Rot. Bonds7

About 3-bromo-N-[cyano-(2-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide

3-bromo-N-[cyano-(2-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide (PubChem CID 56572153) has the molecular formula C19H18BrFN2O3 and a molecular weight of 421.27 g/mol. Its IUPAC name is 3-bromo-N-[cyano-(2-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[cyano-(2-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide
PubChem CID56572153
Molecular FormulaC19H18BrFN2O3
Molecular Weight421.27 g/mol
Exact Mass420.05
IUPAC Name3-bromo-N-[cyano-(2-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide
SMILESCCCOc1c(Br)cc(C(=O)NC(C#N)c2ccccc2F)cc1OC
InChIInChI=1S/C19H18BrFN2O3/c1-3-8-26-18-14(20)9-12(10-17(18)25-2)19(24)23-16(11-22)13-6-4-5-7-15(13)21/h4-7,9-10,16H,3,8H2,1-2H3,(H,23,24)
InChIKeyGHZFXPQKSXBWRN-UHFFFAOYSA-N
XLogP4.38
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-propoxybenzamide
CID 40896926
3-bromo-N-[(2-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide
CID 8869293
3-bromo-5-methoxy-N-phenyl-4-propoxybenzamide
CID 3931758
3-bromo-N,5-dimethoxy-4-propoxybenzamide
CID 51279320
3-bromo-N-(2,4-difluorophenyl)-5-methoxy-4-propoxybenzamide
CID 4814298
3-bromo-5-methoxy-4-propoxy-N-(2,3,4-trifluorophenyl)benzamide
CID 35865220
3-bromo-N-(3-cyanophenyl)-5-methoxy-4-propoxybenzamide
CID 2116480
3-bromo-N-butyl-5-methoxy-4-propoxybenzamide
CID 18106222
3-bromo-4-ethoxy-N-[3-(2-fluorophenoxy)propyl]-5-methoxybenzamide
CID 39482983
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 42969701
2-bromo-N-[(S)-cyano-(2-fluorophenyl)methyl]benzamide
CID 96533894
3-bromo-N-[(4-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide
CID 7935461

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[cyano-(2-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[cyano-(2-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide (CID 56572153) is 3-bromo-N-[cyano-(2-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[cyano-(2-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[cyano-(2-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide is CCCOc1c(Br)cc(C(=O)NC(C#N)c2ccccc2F)cc1OC.
What is the InChIKey of 3-bromo-N-[cyano-(2-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide?
The InChIKey is GHZFXPQKSXBWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2O3/c1-3-8-26-18-14(20)9-12(10-17(18)25-2)19(24)23-16(11-22)13-6-4-5-7-15(13)21/h4-7,9-10,16H,3,8H2,1-2H3,(H,23,24).
What are the key properties of 3-bromo-N-[cyano-(2-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide?
3-bromo-N-[cyano-(2-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide has a molecular weight of 421.27 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[cyano-(2-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide is sourced from PubChem (CID 56572153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).