2-N,4-N-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide

C24H21N5O6 — CID 6031426

IUPAC2-N,4-N-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
SMILESCc1[nH]c(C(=O)N/N=C\c2ccc3c(c2)OCO3)c(C)c1C(=O)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C24H21N5O6/c1-13-21(23(30)28-25-9-15-3-5-17-19(7-15)34-11-32-17)14(2)27-22(13)24(31)29-26-10-16-4-6-18-20(8-16)35-12-33-18/h3-10,27H,11-12H2,1-2H3,(H,28,30)(H,29,31)/b25-9-,26-10-
InChIKeyOESKNOYZTTYVBR-UMOSFCNPSA-N
MW475.46 g/mol
LogP2.62
Rot. Bonds6

About 2-N,4-N-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide

2-N,4-N-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide (PubChem CID 6031426) has the molecular formula C24H21N5O6 and a molecular weight of 475.46 g/mol. Its IUPAC name is 2-N,4-N-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N,4-N-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
PubChem CID6031426
Molecular FormulaC24H21N5O6
Molecular Weight475.46 g/mol
Exact Mass475.15
IUPAC Name2-N,4-N-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
SMILESCc1[nH]c(C(=O)N/N=C\c2ccc3c(c2)OCO3)c(C)c1C(=O)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C24H21N5O6/c1-13-21(23(30)28-25-9-15-3-5-17-19(7-15)34-11-32-17)14(2)27-22(13)24(31)29-26-10-16-4-6-18-20(8-16)35-12-33-18/h3-10,27H,11-12H2,1-2H3,(H,28,30)(H,29,31)/b25-9-,26-10-
InChIKeyOESKNOYZTTYVBR-UMOSFCNPSA-N
XLogP2.62
TPSA135.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
CID 12005134
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818839
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 6892831
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide
CID 3358206
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
CID 693965
N-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide
CID 3937826

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide?
The IUPAC name of 2-N,4-N-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide (CID 6031426) is 2-N,4-N-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide.
What is the SMILES notation for 2-N,4-N-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide?
The canonical SMILES for 2-N,4-N-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide is Cc1[nH]c(C(=O)N/N=C\c2ccc3c(c2)OCO3)c(C)c1C(=O)N/N=C\c1ccc2c(c1)OCO2.
What is the InChIKey of 2-N,4-N-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide?
The InChIKey is OESKNOYZTTYVBR-UMOSFCNPSA-N. The full InChI is InChI=1S/C24H21N5O6/c1-13-21(23(30)28-25-9-15-3-5-17-19(7-15)34-11-32-17)14(2)27-22(13)24(31)29-26-10-16-4-6-18-20(8-16)35-12-33-18/h3-10,27H,11-12H2,1-2H3,(H,28,30)(H,29,31)/b25-9-,26-10-.
What are the key properties of 2-N,4-N-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide?
2-N,4-N-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide has a molecular weight of 475.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide is sourced from PubChem (CID 6031426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).