N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-N-phenylaniline

C25H21N3O3 — CID 3980654

IUPACN-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-N-phenylaniline
SMILESCc1cc(-c2ccc(C=NN(c3ccccc3)c3ccccc3)o2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C25H21N3O3/c1-18-15-23(24(28(29)30)16-19(18)2)25-14-13-22(31-25)17-26-27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17H,1-2H3
InChIKeyVMNYHWFNPLMPNG-UHFFFAOYSA-N
MW411.46 g/mol
LogP6.64
Rot. Bonds6

About N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-N-phenylaniline

N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-N-phenylaniline (PubChem CID 3980654) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-N-phenylaniline.

Molecular Properties

Compound NameN-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-N-phenylaniline
PubChem CID3980654
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC NameN-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-N-phenylaniline
SMILESCc1cc(-c2ccc(C=NN(c3ccccc3)c3ccccc3)o2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C25H21N3O3/c1-18-15-23(24(28(29)30)16-19(18)2)25-14-13-22(31-25)17-26-27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17H,1-2H3
InChIKeyVMNYHWFNPLMPNG-UHFFFAOYSA-N
XLogP6.64
TPSA71.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(NE)-N-[[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
CID 56736970
2,4,6-trichloro-N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 50885633
N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 1079442
(E)-1-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-[(E)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]methanimine
CID 50884135
(NZ)-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
CID 28875195
N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-N-methylmethanamine
CID 3674969
(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one
CID 50883636
N-(3,4-dichlorophenyl)-1-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methanimine
CID 5137705
N-[(E)-(2,4-dinitrophenyl)methylideneamino]-N-phenylaniline
CID 139085698
(5E)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126358663
3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 73449165
N-(2-bromophenyl)-2-[(5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126350460

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-N-phenylaniline?
The IUPAC name of N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-N-phenylaniline (CID 3980654) is N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-N-phenylaniline.
What is the SMILES notation for N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-N-phenylaniline?
The canonical SMILES for N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-N-phenylaniline is Cc1cc(-c2ccc(C=NN(c3ccccc3)c3ccccc3)o2)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-N-phenylaniline?
The InChIKey is VMNYHWFNPLMPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-18-15-23(24(28(29)30)16-19(18)2)25-14-13-22(31-25)17-26-27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17H,1-2H3.
What are the key properties of N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-N-phenylaniline?
N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-N-phenylaniline has a molecular weight of 411.46 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-N-phenylaniline is sourced from PubChem (CID 3980654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).