N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide

C27H25N3O3 — CID 55533166

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccccc1-c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C27H25N3O3/c1-2-29(17-21-10-13-25-26(16-21)33-19-32-25)27(31)24-7-4-3-6-23(24)22-11-8-20(9-12-22)18-30-15-5-14-28-30/h3-16H,2,17-19H2,1H3
InChIKeyDBLRLEUGFOHHCZ-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.99
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide (PubChem CID 55533166) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
PubChem CID55533166
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccccc1-c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C27H25N3O3/c1-2-29(17-21-10-13-25-26(16-21)33-19-32-25)27(31)24-7-4-3-6-23(24)22-11-8-20(9-12-22)18-30-15-5-14-28-30/h3-16H,2,17-19H2,1H3
InChIKeyDBLRLEUGFOHHCZ-UHFFFAOYSA-N
XLogP4.99
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(diethylamino)-2-oxoethyl]-N-methyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 39948127
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-[4-(diethylcarbamoyl)phenyl]-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 24630760
N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-N-ethylpyridine-3-carboxamide
CID 17447267
N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide
CID 42776726
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-oxo-1H-pyridine-3-carboxamide
CID 47013458
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(thiophene-2-carbonyl)benzamide
CID 51190159
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-morpholin-4-ylsulfonylbenzamide
CID 55622631
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylsulfonylimidazo[1,5-a]pyridine-1-carboxamide
CID 47781283
N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-N-methyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 34186155
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide
CID 47335003

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide (CID 55533166) is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccccc1-c1ccc(Cn2cccn2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide?
The InChIKey is DBLRLEUGFOHHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-2-29(17-21-10-13-25-26(16-21)33-19-32-25)27(31)24-7-4-3-6-23(24)22-11-8-20(9-12-22)18-30-15-5-14-28-30/h3-16H,2,17-19H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide has a molecular weight of 439.52 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 55533166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).