N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine

C19H16ClN3O4 — CID 17245726

IUPACN-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CN/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C19H16ClN3O4/c1-26-18-5-3-2-4-14(18)11-21-22-12-15-7-9-19(27-15)13-6-8-16(20)17(10-13)23(24)25/h2-10,12,21H,11H2,1H3/b22-12+
InChIKeyILZVKBOYBKGMLH-WSDLNYQXSA-N
MW385.81 g/mol
LogP4.64
Rot. Bonds7

About N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine

N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine (PubChem CID 17245726) has the molecular formula C19H16ClN3O4 and a molecular weight of 385.81 g/mol. Its IUPAC name is N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
PubChem CID17245726
Molecular FormulaC19H16ClN3O4
Molecular Weight385.81 g/mol
Exact Mass385.08
IUPAC NameN-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CN/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C19H16ClN3O4/c1-26-18-5-3-2-4-14(18)11-21-22-12-15-7-9-19(27-15)13-6-8-16(20)17(10-13)23(24)25/h2-10,12,21H,11H2,1H3/b22-12+
InChIKeyILZVKBOYBKGMLH-WSDLNYQXSA-N
XLogP4.64
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methoxyphenyl)-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]methanamine
CID 17245724
N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245729
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147688
N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245713
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126364328
4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline
CID 43425474
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 6178813
N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883784
1-(3,4-dimethoxyphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]methanamine
CID 92658226
N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657729
N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143767
N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 3426936

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The IUPAC name of N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine (CID 17245726) is N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine.
What is the SMILES notation for N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The canonical SMILES for N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine is COc1ccccc1CN/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1.
What is the InChIKey of N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The InChIKey is ILZVKBOYBKGMLH-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H16ClN3O4/c1-26-18-5-3-2-4-14(18)11-21-22-12-15-7-9-19(27-15)13-6-8-16(20)17(10-13)23(24)25/h2-10,12,21H,11H2,1H3/b22-12+.
What are the key properties of N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine has a molecular weight of 385.81 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine is sourced from PubChem (CID 17245726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).