1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea

C19H23N3O6 — CID 108869608

IUPAC1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea
SMILESCCOc1cc(NC(=O)Nc2ccccc2[N+](=O)[O-])cc(OCC)c1OCC
InChIInChI=1S/C19H23N3O6/c1-4-26-16-11-13(12-17(27-5-2)18(16)28-6-3)20-19(23)21-14-9-7-8-10-15(14)22(24)25/h7-12H,4-6H2,1-3H3,(H2,20,21,23)
InChIKeyAIKFPSIUMAAEJQ-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.43
Rot. Bonds9

About 1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea

1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea (PubChem CID 108869608) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea.

Molecular Properties

Compound Name1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea
PubChem CID108869608
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Name1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea
SMILESCCOc1cc(NC(=O)Nc2ccccc2[N+](=O)[O-])cc(OCC)c1OCC
InChIInChI=1S/C19H23N3O6/c1-4-26-16-11-13(12-17(27-5-2)18(16)28-6-3)20-19(23)21-14-9-7-8-10-15(14)22(24)25/h7-12H,4-6H2,1-3H3,(H2,20,21,23)
InChIKeyAIKFPSIUMAAEJQ-UHFFFAOYSA-N
XLogP4.43
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea 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

1-(2-nitrophenyl)-3-phenylurea
CID 4109613
1-ethoxy-3-(2-nitrophenyl)urea
CID 5118633
N-[3-[(3,4,5-triethoxyphenyl)carbamoylamino]phenyl]acetamide
CID 108869808
1-(2-nitrophenyl)-3-propylurea
CID 31682023
1-(4-methylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869610
1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869864
1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(2-nitrophenyl)urea
CID 54446553
1-(4-ethylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869770
3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide
CID 2862752
4-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid
CID 108869615
1-[(2-ethylphenoxy)methyl]-3-(2-nitrophenyl)urea
CID 108893161
1-(5-chloro-2-methylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869698

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea?
The IUPAC name of 1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea (CID 108869608) is 1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea.
What is the SMILES notation for 1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea?
The canonical SMILES for 1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea is CCOc1cc(NC(=O)Nc2ccccc2[N+](=O)[O-])cc(OCC)c1OCC.
What is the InChIKey of 1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea?
The InChIKey is AIKFPSIUMAAEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-4-26-16-11-13(12-17(27-5-2)18(16)28-6-3)20-19(23)21-14-9-7-8-10-15(14)22(24)25/h7-12H,4-6H2,1-3H3,(H2,20,21,23).
What are the key properties of 1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea?
1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea has a molecular weight of 389.41 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea is sourced from PubChem (CID 108869608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).