1-(3,4-dimethoxyphenyl)-N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]methanamine

C21H21N3O6 — CID 133168939

IUPAC1-(3,4-dimethoxyphenyl)-N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]methanamine
SMILESCOc1ccc(-c2ccc(/C=N/NCc3ccc(OC)c(OC)c3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O6/c1-27-15-5-7-17(18(11-15)24(25)26)19-9-6-16(30-19)13-23-22-12-14-4-8-20(28-2)21(10-14)29-3/h4-11,13,22H,12H2,1-3H3/b23-13+
InChIKeyNZGSSYCFUSZZGS-YDZHTSKRSA-N
MW411.41 g/mol
LogP4.00
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]methanamine

1-(3,4-dimethoxyphenyl)-N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]methanamine (PubChem CID 133168939) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]methanamine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]methanamine
PubChem CID133168939
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name1-(3,4-dimethoxyphenyl)-N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]methanamine
SMILESCOc1ccc(-c2ccc(/C=N/NCc3ccc(OC)c(OC)c3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O6/c1-27-15-5-7-17(18(11-15)24(25)26)19-9-6-16(30-19)13-23-22-12-14-4-8-20(28-2)21(10-14)29-3/h4-11,13,22H,12H2,1-3H3/b23-13+
InChIKeyNZGSSYCFUSZZGS-YDZHTSKRSA-N
XLogP4.00
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

1-(3,4-dimethoxyphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]methanamine
CID 92658226
N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 92658221
N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-N-methylmethanamine
CID 3674969
2-hydroxy-4-methoxy-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126395548
N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzamide
CID 6005479
4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126338945
N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 92658220
2-(4-bromoanilino)-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126365345
N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 6055073
2-(4-methoxy-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 40567403
N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-6-methyl-1,3-benzothiazol-2-amine
CID 71677334
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)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]methanamine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]methanamine (CID 133168939) is 1-(3,4-dimethoxyphenyl)-N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]methanamine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]methanamine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]methanamine is COc1ccc(-c2ccc(/C=N/NCc3ccc(OC)c(OC)c3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]methanamine?
The InChIKey is NZGSSYCFUSZZGS-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-27-15-5-7-17(18(11-15)24(25)26)19-9-6-16(30-19)13-23-22-12-14-4-8-20(28-2)21(10-14)29-3/h4-11,13,22H,12H2,1-3H3/b23-13+.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]methanamine?
1-(3,4-dimethoxyphenyl)-N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]methanamine has a molecular weight of 411.41 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]methanamine is sourced from PubChem (CID 133168939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).