2-N,4-N-bis[(3,4-dihydroxyphenyl)methyl]-1-methylpyrrole-2,4-dicarboxamide

C21H21N3O6 — CID 67598436

IUPAC2-N,4-N-bis[(3,4-dihydroxyphenyl)methyl]-1-methylpyrrole-2,4-dicarboxamide
SMILESCn1cc(C(=O)NCc2ccc(O)c(O)c2)cc1C(=O)NCc1ccc(O)c(O)c1
InChIInChI=1S/C21H21N3O6/c1-24-11-14(20(29)22-9-12-2-4-16(25)18(27)6-12)8-15(24)21(30)23-10-13-3-5-17(26)19(28)7-13/h2-8,11,25-28H,9-10H2,1H3,(H,22,29)(H,23,30)
InChIKeyOPVYVTBOBADAKI-UHFFFAOYSA-N
MW411.41 g/mol
LogP1.71
Rot. Bonds6

About 2-N,4-N-bis[(3,4-dihydroxyphenyl)methyl]-1-methylpyrrole-2,4-dicarboxamide

2-N,4-N-bis[(3,4-dihydroxyphenyl)methyl]-1-methylpyrrole-2,4-dicarboxamide (PubChem CID 67598436) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-N,4-N-bis[(3,4-dihydroxyphenyl)methyl]-1-methylpyrrole-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N,4-N-bis[(3,4-dihydroxyphenyl)methyl]-1-methylpyrrole-2,4-dicarboxamide
PubChem CID67598436
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name2-N,4-N-bis[(3,4-dihydroxyphenyl)methyl]-1-methylpyrrole-2,4-dicarboxamide
SMILESCn1cc(C(=O)NCc2ccc(O)c(O)c2)cc1C(=O)NCc1ccc(O)c(O)c1
InChIInChI=1S/C21H21N3O6/c1-24-11-14(20(29)22-9-12-2-4-16(25)18(27)6-12)8-15(24)21(30)23-10-13-3-5-17(26)19(28)7-13/h2-8,11,25-28H,9-10H2,1H3,(H,22,29)(H,23,30)
InChIKeyOPVYVTBOBADAKI-UHFFFAOYSA-N
XLogP1.71
TPSA144.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.41
LogP ≤ 51.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-[[3-(hydroxymethyl)phenyl]methyl]-1-methylpyrrole-2-carboxamide
CID 63311485
4-acetyl-N-[[4-[1-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]ethyl]phenyl]methyl]-1-methylpyrrole-2-carboxamide
CID 154837440
N-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybenzamide
CID 141325357
N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide
CID 81090225
N-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide
CID 67129617
N-[(4-fluorophenyl)methyl]-1-methyl-4-pyridin-4-ylpyrrole-2-carboxamide
CID 53159736
2-N-[(3,4-dihydroxyphenyl)methyl]-7-N-[(3-hydroxy-4-methylphenyl)methyl]-9-oxofluorene-2,7-dicarboxamide
CID 59912788
N-[(3,4-dihydroxyphenyl)methyl]-2-methylquinoline-6-carboxamide
CID 86783878
N-[(4-fluorophenyl)methyl]-5-methoxy-1-methyl-4-oxopyridine-2-carboxamide
CID 53369192
N-[(3,4-dimethylphenyl)methyl]-1-methyl-4-pyridin-4-ylpyrrole-2-carboxamide
CID 71841020
4-amino-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 43643164
3,4-dihydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 103956150

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[(3,4-dihydroxyphenyl)methyl]-1-methylpyrrole-2,4-dicarboxamide?
The IUPAC name of 2-N,4-N-bis[(3,4-dihydroxyphenyl)methyl]-1-methylpyrrole-2,4-dicarboxamide (CID 67598436) is 2-N,4-N-bis[(3,4-dihydroxyphenyl)methyl]-1-methylpyrrole-2,4-dicarboxamide.
What is the SMILES notation for 2-N,4-N-bis[(3,4-dihydroxyphenyl)methyl]-1-methylpyrrole-2,4-dicarboxamide?
The canonical SMILES for 2-N,4-N-bis[(3,4-dihydroxyphenyl)methyl]-1-methylpyrrole-2,4-dicarboxamide is Cn1cc(C(=O)NCc2ccc(O)c(O)c2)cc1C(=O)NCc1ccc(O)c(O)c1.
What is the InChIKey of 2-N,4-N-bis[(3,4-dihydroxyphenyl)methyl]-1-methylpyrrole-2,4-dicarboxamide?
The InChIKey is OPVYVTBOBADAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-24-11-14(20(29)22-9-12-2-4-16(25)18(27)6-12)8-15(24)21(30)23-10-13-3-5-17(26)19(28)7-13/h2-8,11,25-28H,9-10H2,1H3,(H,22,29)(H,23,30).
What are the key properties of 2-N,4-N-bis[(3,4-dihydroxyphenyl)methyl]-1-methylpyrrole-2,4-dicarboxamide?
2-N,4-N-bis[(3,4-dihydroxyphenyl)methyl]-1-methylpyrrole-2,4-dicarboxamide has a molecular weight of 411.41 g/mol, XLogP of 1.71, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[(3,4-dihydroxyphenyl)methyl]-1-methylpyrrole-2,4-dicarboxamide is sourced from PubChem (CID 67598436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).