2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide

C24H25N5O4 — CID 12005134

IUPAC2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
SMILESCOc1cccc(C=NNC(=O)c2[nH]c(C)c(C(=O)NN=Cc3cccc(OC)c3)c2C)c1
InChIInChI=1S/C24H25N5O4/c1-15-21(23(30)28-25-13-17-7-5-9-19(11-17)32-3)16(2)27-22(15)24(31)29-26-14-18-8-6-10-20(12-18)33-4/h5-14,27H,1-4H3,(H,28,30)(H,29,31)
InChIKeyMYJYHWXNINGPAF-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.18
Rot. Bonds8

About 2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide

2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide (PubChem CID 12005134) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
PubChem CID12005134
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
SMILESCOc1cccc(C=NNC(=O)c2[nH]c(C)c(C(=O)NN=Cc3cccc(OC)c3)c2C)c1
InChIInChI=1S/C24H25N5O4/c1-15-21(23(30)28-25-13-17-7-5-9-19(11-17)32-3)16(2)27-22(15)24(31)29-26-14-18-8-6-10-20(12-18)33-4/h5-14,27H,1-4H3,(H,28,30)(H,29,31)
InChIKeyMYJYHWXNINGPAF-UHFFFAOYSA-N
XLogP3.18
TPSA117.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

[(E)-(3-methoxyphenyl)methylideneamino]carbamic acid
CID 87622449
1,3-bis[(Z)-(3-methoxyphenyl)methylideneamino]urea
CID 5414266
ethyl 5-[[(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2134054
3-N,5-N-bis[(3-methoxyphenyl)methylideneamino]-2,6-dimethylpyridine-3,5-dicarboxamide
CID 4860648
N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 6011810
N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-methylnaphthalene-1-carboxamide
CID 110524945
4-hydroxy-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 139088138
4-bromo-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 6907430
N-[(3-methoxyphenyl)methylideneamino]-4-(methylamino)benzamide
CID 75306201
2-amino-N-[(Z)-(3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 5398570
N-[(3-methoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 761649
N-[(3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 931984

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide?
The IUPAC name of 2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide (CID 12005134) is 2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide.
What is the SMILES notation for 2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide?
The canonical SMILES for 2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide is COc1cccc(C=NNC(=O)c2[nH]c(C)c(C(=O)NN=Cc3cccc(OC)c3)c2C)c1.
What is the InChIKey of 2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide?
The InChIKey is MYJYHWXNINGPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-15-21(23(30)28-25-13-17-7-5-9-19(11-17)32-3)16(2)27-22(15)24(31)29-26-14-18-8-6-10-20(12-18)33-4/h5-14,27H,1-4H3,(H,28,30)(H,29,31).
What are the key properties of 2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide?
2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide has a molecular weight of 447.50 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide is sourced from PubChem (CID 12005134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).