N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide

C18H19N3O6 — CID 137268508

IUPACN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O6/c1-3-8-27-14-6-4-13(5-7-14)18(23)20-19-11-12-9-15(21(24)25)17(22)16(10-12)26-2/h4-7,9-11,22H,3,8H2,1-2H3,(H,20,23)/b19-11+
InChIKeySQBUDEKONIQYSB-YBFXNURJSA-N
MW373.37 g/mol
LogP2.86
Rot. Bonds8

About N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide

N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide (PubChem CID 137268508) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide
PubChem CID137268508
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC NameN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O6/c1-3-8-27-14-6-4-13(5-7-14)18(23)20-19-11-12-9-15(21(24)25)17(22)16(10-12)26-2/h4-7,9-11,22H,3,8H2,1-2H3,(H,20,23)/b19-11+
InChIKeySQBUDEKONIQYSB-YBFXNURJSA-N
XLogP2.86
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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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Related Compounds

4-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135852510
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 136733272
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658847
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135643459
3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135673815
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide
CID 135818915
N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 135577251
N-[(Z)-(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 137062726
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658848
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide
CID 135544833
N-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 99945403
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 135562273

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide (CID 137268508) is N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide?
The InChIKey is SQBUDEKONIQYSB-YBFXNURJSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-3-8-27-14-6-4-13(5-7-14)18(23)20-19-11-12-9-15(21(24)25)17(22)16(10-12)26-2/h4-7,9-11,22H,3,8H2,1-2H3,(H,20,23)/b19-11+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide?
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide has a molecular weight of 373.37 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 137268508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).