N-benzyl-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline

C24H25N3O4 — CID 50887236

IUPACN-benzyl-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline
SMILESCOc1cc(/C=N/N(Cc2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1OC(C)C
InChIInChI=1S/C24H25N3O4/c1-18(2)31-24-22(27(28)29)14-20(15-23(24)30-3)16-25-26(21-12-8-5-9-13-21)17-19-10-6-4-7-11-19/h4-16,18H,17H2,1-3H3/b25-16+
InChIKeyULXFYRSQHPPLGP-PCLIKHOPSA-N
MW419.48 g/mol
LogP5.43
Rot. Bonds9

About N-benzyl-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline

N-benzyl-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline (PubChem CID 50887236) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-benzyl-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline.

Molecular Properties

Compound NameN-benzyl-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline
PubChem CID50887236
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC NameN-benzyl-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline
SMILESCOc1cc(/C=N/N(Cc2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1OC(C)C
InChIInChI=1S/C24H25N3O4/c1-18(2)31-24-22(27(28)29)14-20(15-23(24)30-3)16-25-26(21-12-8-5-9-13-21)17-19-10-6-4-7-11-19/h4-16,18H,17H2,1-3H3/b25-16+
InChIKeyULXFYRSQHPPLGP-PCLIKHOPSA-N
XLogP5.43
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.43
H-Bond Donors ≤ 50
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-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylurea
CID 110508811
4-[[benzyl(phenyl)hydrazinylidene]methyl]-2-methoxyphenol
CID 4245483
4-[[benzyl(phenyl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol
CID 3415919
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 142496937
3-chloro-N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110840312
N-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 110515419
1-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 110533308
N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841639
(Z)-N-[3-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methanimine
CID 123076853
N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide
CID 110517815
4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136787619
N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110509605

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline?
The IUPAC name of N-benzyl-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline (CID 50887236) is N-benzyl-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline.
What is the SMILES notation for N-benzyl-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline?
The canonical SMILES for N-benzyl-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline is COc1cc(/C=N/N(Cc2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1OC(C)C.
What is the InChIKey of N-benzyl-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline?
The InChIKey is ULXFYRSQHPPLGP-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-18(2)31-24-22(27(28)29)14-20(15-23(24)30-3)16-25-26(21-12-8-5-9-13-21)17-19-10-6-4-7-11-19/h4-16,18H,17H2,1-3H3/b25-16+.
What are the key properties of N-benzyl-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline?
N-benzyl-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline has a molecular weight of 419.48 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline is sourced from PubChem (CID 50887236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).