1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea

C17H19N3O6 — CID 108890892

IUPAC1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea
SMILESCCOc1ccc(OCNC(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C17H19N3O6/c1-3-25-13-5-7-14(8-6-13)26-11-18-17(21)19-15-10-12(20(22)23)4-9-16(15)24-2/h4-10H,3,11H2,1-2H3,(H2,18,19,21)
InChIKeyBIBSPLZFSUJGHP-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.16
Rot. Bonds8

About 1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea

1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea (PubChem CID 108890892) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is 1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea
PubChem CID108890892
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea
SMILESCCOc1ccc(OCNC(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C17H19N3O6/c1-3-25-13-5-7-14(8-6-13)26-11-18-17(21)19-15-10-12(20(22)23)4-9-16(15)24-2/h4-10H,3,11H2,1-2H3,(H2,18,19,21)
InChIKeyBIBSPLZFSUJGHP-UHFFFAOYSA-N
XLogP3.16
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[(2-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108877389
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 47031754
2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 66165701
1-[(2-ethylphenoxy)methyl]-3-(2-methoxy-4-nitrophenyl)urea
CID 108893258
1-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)methyl]urea
CID 108884373
4-[(2-ethoxy-5-nitrophenyl)carbamoylamino]butanoic acid
CID 122092537
1-[(4-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108899563
2-(4-ethoxyphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 53267146
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 121050441
2-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)quinoline-4-carboxamide
CID 1290094

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea?
The IUPAC name of 1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea (CID 108890892) is 1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea.
What is the SMILES notation for 1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea?
The canonical SMILES for 1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea is CCOc1ccc(OCNC(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1.
What is the InChIKey of 1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea?
The InChIKey is BIBSPLZFSUJGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-3-25-13-5-7-14(8-6-13)26-11-18-17(21)19-15-10-12(20(22)23)4-9-16(15)24-2/h4-10H,3,11H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea?
1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea has a molecular weight of 361.35 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea is sourced from PubChem (CID 108890892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).