1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-3-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide

C23H24N2O4 — CID 3328859

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-3-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1ccc(-c2c(C(N)=O)c(C)n(Cc3ccc4c(c3)OCO4)c2C)cc1C
InChIInChI=1S/C23H24N2O4/c1-13-9-17(6-8-18(13)27-4)21-14(2)25(15(3)22(21)23(24)26)11-16-5-7-19-20(10-16)29-12-28-19/h5-10H,11-12H2,1-4H3,(H2,24,26)
InChIKeyWKJBGTWFGPGUGX-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.96
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-3-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-3-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 3328859) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-3-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-3-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID3328859
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-3-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1ccc(-c2c(C(N)=O)c(C)n(Cc3ccc4c(c3)OCO4)c2C)cc1C
InChIInChI=1S/C23H24N2O4/c1-13-9-17(6-8-18(13)27-4)21-14(2)25(15(3)22(21)23(24)26)11-16-5-7-19-20(10-16)29-12-28-19/h5-10H,11-12H2,1-4H3,(H2,24,26)
InChIKeyWKJBGTWFGPGUGX-UHFFFAOYSA-N
XLogP3.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 4597085
1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 3804741
methyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate
CID 3448433
1-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide
CID 3741401
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3729915
1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3466773
1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-quinolin-2-ylpyrrole-3-carboxamide
CID 3804742
1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-propylpyrrole-3-carboxamide
CID 3790271
5-butyl-4-(4-methoxy-3-methylphenyl)-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide
CID 3608133
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-2-methyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxamide
CID 3732538
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 4648605
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-3-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-3-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 3328859) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-3-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-3-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-3-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide is COc1ccc(-c2c(C(N)=O)c(C)n(Cc3ccc4c(c3)OCO4)c2C)cc1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-3-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is WKJBGTWFGPGUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-13-9-17(6-8-18(13)27-4)21-14(2)25(15(3)22(21)23(24)26)11-16-5-7-19-20(10-16)29-12-28-19/h5-10H,11-12H2,1-4H3,(H2,24,26).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-3-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-3-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-3-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 3328859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).