N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide

C25H29N3O3 — CID 42793444

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
SMILESCc1nn(C)c(C)c1CN(Cc1ccc2c(c1)OCO2)C(=O)C(C)(C)c1ccccc1
InChIInChI=1S/C25H29N3O3/c1-17-21(18(2)27(5)26-17)15-28(14-19-11-12-22-23(13-19)31-16-30-22)24(29)25(3,4)20-9-7-6-8-10-20/h6-13H,14-16H2,1-5H3
InChIKeyZNSFRFJLUMOFBW-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.27
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide (PubChem CID 42793444) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
PubChem CID42793444
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
SMILESCc1nn(C)c(C)c1CN(Cc1ccc2c(c1)OCO2)C(=O)C(C)(C)c1ccccc1
InChIInChI=1S/C25H29N3O3/c1-17-21(18(2)27(5)26-17)15-28(14-19-11-12-22-23(13-19)31-16-30-22)24(29)25(3,4)20-9-7-6-8-10-20/h6-13H,14-16H2,1-5H3
InChIKeyZNSFRFJLUMOFBW-UHFFFAOYSA-N
XLogP4.27
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1R,2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 11921763
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-2-oxoacetamide
CID 55446485
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-methylsulfonylacetamide
CID 42793801
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51314651
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-2-carboxamide
CID 42796893
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylsulfonylimidazo[1,5-a]pyridine-1-carboxamide
CID 47781283
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-(2-phenylethyl)imidazole-4-carboxamide
CID 42789416
N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 42791934

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide (CID 42793444) is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide is Cc1nn(C)c(C)c1CN(Cc1ccc2c(c1)OCO2)C(=O)C(C)(C)c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide?
The InChIKey is ZNSFRFJLUMOFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17-21(18(2)27(5)26-17)15-28(14-19-11-12-22-23(13-19)31-16-30-22)24(29)25(3,4)20-9-7-6-8-10-20/h6-13H,14-16H2,1-5H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide has a molecular weight of 419.53 g/mol, XLogP of 4.27, 6 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)-2-methyl-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide is sourced from PubChem (CID 42793444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).