N'-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide

C19H20N4O7 — CID 3248896

IUPACN'-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
SMILESCOc1ccc(NC(=O)CCC(=O)NN=Cc2cc([N+](=O)[O-])cc(OC)c2O)cc1
InChIInChI=1S/C19H20N4O7/c1-29-15-5-3-13(4-6-15)21-17(24)7-8-18(25)22-20-11-12-9-14(23(27)28)10-16(30-2)19(12)26/h3-6,9-11,26H,7-8H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyMQHZTOKNFKJFHG-UHFFFAOYSA-N
MW416.39 g/mol
LogP2.19
Rot. Bonds9

About N'-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide

N'-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide (PubChem CID 3248896) has the molecular formula C19H20N4O7 and a molecular weight of 416.39 g/mol. Its IUPAC name is N'-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
PubChem CID3248896
Molecular FormulaC19H20N4O7
Molecular Weight416.39 g/mol
Exact Mass416.13
IUPAC NameN'-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
SMILESCOc1ccc(NC(=O)CCC(=O)NN=Cc2cc([N+](=O)[O-])cc(OC)c2O)cc1
InChIInChI=1S/C19H20N4O7/c1-29-15-5-3-13(4-6-15)21-17(24)7-8-18(25)22-20-11-12-9-14(23(27)28)10-16(30-2)19(12)26/h3-6,9-11,26H,7-8H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyMQHZTOKNFKJFHG-UHFFFAOYSA-N
XLogP2.19
TPSA152.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N'-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide?
The IUPAC name of N'-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide (CID 3248896) is N'-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide.
What is the SMILES notation for N'-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide?
The canonical SMILES for N'-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide is COc1ccc(NC(=O)CCC(=O)NN=Cc2cc([N+](=O)[O-])cc(OC)c2O)cc1.
What is the InChIKey of N'-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide?
The InChIKey is MQHZTOKNFKJFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O7/c1-29-15-5-3-13(4-6-15)21-17(24)7-8-18(25)22-20-11-12-9-14(23(27)28)10-16(30-2)19(12)26/h3-6,9-11,26H,7-8H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N'-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide?
N'-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide has a molecular weight of 416.39 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide is sourced from PubChem (CID 3248896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).