N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-phenylimidazole-4-carboxamide

C21H21N3O3 — CID 71685686

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-phenylimidazole-4-carboxamide
SMILESCC(C)(CNC(=O)c1cncn1-c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O3/c1-21(2,15-8-9-18-19(10-15)27-14-26-18)12-23-20(25)17-11-22-13-24(17)16-6-4-3-5-7-16/h3-11,13H,12,14H2,1-2H3,(H,23,25)
InChIKeyVUAGBOMDVBGQDC-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.31
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-phenylimidazole-4-carboxamide

N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-phenylimidazole-4-carboxamide (PubChem CID 71685686) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-phenylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-phenylimidazole-4-carboxamide
PubChem CID71685686
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-phenylimidazole-4-carboxamide
SMILESCC(C)(CNC(=O)c1cncn1-c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O3/c1-21(2,15-8-9-18-19(10-15)27-14-26-18)12-23-20(25)17-11-22-13-24(17)16-6-4-3-5-7-16/h3-11,13H,12,14H2,1-2H3,(H,23,25)
InChIKeyVUAGBOMDVBGQDC-UHFFFAOYSA-N
XLogP3.31
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(1,3-benzodioxole-5-carbonyl)-3-phenylimidazole-4-carbohydrazide
CID 17473757
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-phenylacetamide
CID 113090597
(5S)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 94829182
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1,2-oxazole-3-carboxamide
CID 71935205
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylimidazole-4-carboxamide
CID 24658343
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide
CID 71882151
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrazole-4-carboxamide
CID 136579753
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylbenzamide
CID 113090578
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
4-tert-butyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 113090593

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-phenylimidazole-4-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-phenylimidazole-4-carboxamide (CID 71685686) is N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-phenylimidazole-4-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-phenylimidazole-4-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-phenylimidazole-4-carboxamide is CC(C)(CNC(=O)c1cncn1-c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-phenylimidazole-4-carboxamide?
The InChIKey is VUAGBOMDVBGQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-21(2,15-8-9-18-19(10-15)27-14-26-18)12-23-20(25)17-11-22-13-24(17)16-6-4-3-5-7-16/h3-11,13H,12,14H2,1-2H3,(H,23,25).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-phenylimidazole-4-carboxamide?
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-phenylimidazole-4-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-phenylimidazole-4-carboxamide is sourced from PubChem (CID 71685686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).