1-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]methanamine

C23H26N4O4 — CID 133169077

IUPAC1-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]methanamine
SMILESCOc1ccc(CN/N=C/c2cc(C)n(-c3cc([N+](=O)[O-])ccc3C)c2C)cc1OC
InChIInChI=1S/C23H26N4O4/c1-15-6-8-20(27(28)29)12-21(15)26-16(2)10-19(17(26)3)14-25-24-13-18-7-9-22(30-4)23(11-18)31-5/h6-12,14,24H,13H2,1-5H3/b25-14+
InChIKeyNEMZQUCXMJAOJQ-AFUMVMLFSA-N
MW422.49 g/mol
LogP4.45
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]methanamine

1-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]methanamine (PubChem CID 133169077) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]methanamine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]methanamine
PubChem CID133169077
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name1-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]methanamine
SMILESCOc1ccc(CN/N=C/c2cc(C)n(-c3cc([N+](=O)[O-])ccc3C)c2C)cc1OC
InChIInChI=1S/C23H26N4O4/c1-15-6-8-20(27(28)29)12-21(15)26-16(2)10-19(17(26)3)14-25-24-13-18-7-9-22(30-4)23(11-18)31-5/h6-12,14,24H,13H2,1-5H3/b25-14+
InChIKeyNEMZQUCXMJAOJQ-AFUMVMLFSA-N
XLogP4.45
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169076
N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 92658375
N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169061
1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine
CID 92658351
2-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 126368990
4-chloro-N-[(Z)-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126199866
2-(2,4-dimethylphenyl)-N-[(Z)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92657787
1-(3,4-dimethoxyphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]methanamine
CID 92658226
2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 29147049
N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide
CID 19061018
N-[(Z)-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 126071250
1-(3,4-dimethoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine
CID 92658334

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]methanamine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]methanamine (CID 133169077) is 1-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]methanamine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]methanamine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]methanamine is COc1ccc(CN/N=C/c2cc(C)n(-c3cc([N+](=O)[O-])ccc3C)c2C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]methanamine?
The InChIKey is NEMZQUCXMJAOJQ-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-15-6-8-20(27(28)29)12-21(15)26-16(2)10-19(17(26)3)14-25-24-13-18-7-9-22(30-4)23(11-18)31-5/h6-12,14,24H,13H2,1-5H3/b25-14+.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]methanamine?
1-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]methanamine has a molecular weight of 422.49 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]methanamine is sourced from PubChem (CID 133169077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).