N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide

C18H18N4O7 — CID 110506734

IUPACN-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESCCCOc1c(OC)cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O7/c1-3-7-29-17-15(22(26)27)8-12(9-16(17)28-2)11-19-20-18(23)13-5-4-6-14(10-13)21(24)25/h4-6,8-11H,3,7H2,1-2H3,(H,20,23)/b19-11+
InChIKeyVBUGITQAXJBXCQ-YBFXNURJSA-N
MW402.36 g/mol
LogP3.06
Rot. Bonds9

About N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide

N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide (PubChem CID 110506734) has the molecular formula C18H18N4O7 and a molecular weight of 402.36 g/mol. Its IUPAC name is N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
PubChem CID110506734
Molecular FormulaC18H18N4O7
Molecular Weight402.36 g/mol
Exact Mass402.12
IUPAC NameN-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESCCCOc1c(OC)cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O7/c1-3-7-29-17-15(22(26)27)8-12(9-16(17)28-2)11-19-20-18(23)13-5-4-6-14(10-13)21(24)25/h4-6,8-11H,3,7H2,1-2H3,(H,20,23)/b19-11+
InChIKeyVBUGITQAXJBXCQ-YBFXNURJSA-N
XLogP3.06
TPSA146.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 110506741
3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 171135919
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 9016103
N-[(E)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 110507170
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-hydroxybenzamide
CID 110509500
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 110514733
1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea
CID 110532065
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126278176
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide
CID 137268508
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 96884567
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 5166677

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide (CID 110506734) is N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide is CCCOc1c(OC)cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide?
The InChIKey is VBUGITQAXJBXCQ-YBFXNURJSA-N. The full InChI is InChI=1S/C18H18N4O7/c1-3-7-29-17-15(22(26)27)8-12(9-16(17)28-2)11-19-20-18(23)13-5-4-6-14(10-13)21(24)25/h4-6,8-11H,3,7H2,1-2H3,(H,20,23)/b19-11+.
What are the key properties of N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide has a molecular weight of 402.36 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 110506734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).