1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide

C23H25N3O3 — CID 4597085

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)c(-c2ccc(N(C)C)cc2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H25N3O3/c1-14-21(17-6-8-18(9-7-17)25(3)4)22(23(24)27)15(2)26(14)12-16-5-10-19-20(11-16)29-13-28-19/h5-11H,12-13H2,1-4H3,(H2,24,27)
InChIKeyRPHZHHOIAHXLDY-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.71
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 4597085) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID4597085
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)c(-c2ccc(N(C)C)cc2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H25N3O3/c1-14-21(17-6-8-18(9-7-17)25(3)4)22(23(24)27)15(2)26(14)12-16-5-10-19-20(11-16)29-13-28-19/h5-11H,12-13H2,1-4H3,(H2,24,27)
InChIKeyRPHZHHOIAHXLDY-UHFFFAOYSA-N
XLogP3.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-3-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 3328859
1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 3804741
1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-quinolin-2-ylpyrrole-3-carboxamide
CID 3804742
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-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-propylpyrrole-3-carboxamide
CID 3790271
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-2-methyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxamide
CID 3732538
1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate
CID 6459912
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2412322
2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 75404810
4-[4-(dimethylamino)phenyl]-2-methyl-1-(3-morpholin-4-ylpropyl)-5-pentylpyrrole-3-carboxamide
CID 3666934
1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 7887030

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide (CID 4597085) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide is Cc1c(C(N)=O)c(-c2ccc(N(C)C)cc2)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is RPHZHHOIAHXLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-14-21(17-6-8-18(9-7-17)25(3)4)22(23(24)27)15(2)26(14)12-16-5-10-19-20(11-16)29-13-28-19/h5-11H,12-13H2,1-4H3,(H2,24,27).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 3.71, 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-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 4597085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).