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

C20H19N3O5 — CID 92658226

IUPAC1-(3,4-dimethoxyphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]methanamine
SMILESCOc1ccc(CN/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC
InChIInChI=1S/C20H19N3O5/c1-26-19-9-3-14(11-20(19)27-2)12-21-22-13-17-8-10-18(28-17)15-4-6-16(7-5-15)23(24)25/h3-11,13,21H,12H2,1-2H3/b22-13-
InChIKeyPUKGNDCTZULFCG-XKZIYDEJSA-N
MW381.39 g/mol
LogP4.00
Rot. Bonds8

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

1-(3,4-dimethoxyphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]methanamine (PubChem CID 92658226) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]methanamine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]methanamine
PubChem CID92658226
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name1-(3,4-dimethoxyphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]methanamine
SMILESCOc1ccc(CN/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC
InChIInChI=1S/C20H19N3O5/c1-26-19-9-3-14(11-20(19)27-2)12-21-22-13-17-8-10-18(28-17)15-4-6-16(7-5-15)23(24)25/h3-11,13,21H,12H2,1-2H3/b22-13-
InChIKeyPUKGNDCTZULFCG-XKZIYDEJSA-N
XLogP4.00
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 92658220
1-(3,4-dimethoxyphenyl)-N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]methanamine
CID 133168939
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitroaniline
CID 2837615
ethyl 2-chloro-5-[5-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate
CID 92658239
2-(4-methoxyphenyl)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6897039
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126364328
N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 92658221
1-(2-methoxyphenyl)-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]methanamine
CID 17245724
N-[(E)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133171038
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147688
N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245726
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 1041488

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]methanamine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]methanamine (CID 92658226) is 1-(3,4-dimethoxyphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]methanamine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]methanamine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]methanamine is COc1ccc(CN/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]methanamine?
The InChIKey is PUKGNDCTZULFCG-XKZIYDEJSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-26-19-9-3-14(11-20(19)27-2)12-21-22-13-17-8-10-18(28-17)15-4-6-16(7-5-15)23(24)25/h3-11,13,21H,12H2,1-2H3/b22-13-.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]methanamine?
1-(3,4-dimethoxyphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]methanamine has a molecular weight of 381.39 g/mol, XLogP of 4.00, 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-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]methanamine is sourced from PubChem (CID 92658226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).