1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea

C17H18N4O5 — CID 110508812

IUPAC1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea
SMILESCCOc1c(OC)cc(/C=N/NC(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O5/c1-3-26-16-14(21(23)24)9-12(10-15(16)25-2)11-18-20-17(22)19-13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H2,19,20,22)/b18-11+
InChIKeyCABZJMVTXBMERW-WOJGMQOQSA-N
MW358.35 g/mol
LogP3.16
Rot. Bonds7

About 1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea

1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea (PubChem CID 110508812) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is 1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea
PubChem CID110508812
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Name1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea
SMILESCCOc1c(OC)cc(/C=N/NC(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O5/c1-3-26-16-14(21(23)24)9-12(10-15(16)25-2)11-18-20-17(22)19-13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H2,19,20,22)/b18-11+
InChIKeyCABZJMVTXBMERW-WOJGMQOQSA-N
XLogP3.16
TPSA115.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.16
H-Bond Donors ≤ 52
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
1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea
CID 110532065
1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea
CID 110531249
1-[(E)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea
CID 110508753
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 110514733
2-[2,6-dimethoxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]acetamide
CID 8861765
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 110515301
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876
4-hydroxy-N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110509401
1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 136781838
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522849
N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527155

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea (CID 110508812) is 1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea is CCOc1c(OC)cc(/C=N/NC(=O)Nc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea?
The InChIKey is CABZJMVTXBMERW-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-3-26-16-14(21(23)24)9-12(10-15(16)25-2)11-18-20-17(22)19-13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H2,19,20,22)/b18-11+.
What are the key properties of 1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea?
1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea has a molecular weight of 358.35 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea is sourced from PubChem (CID 110508812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).