1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea

C16H17N3O5 — CID 27734408

IUPAC1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea
SMILESCOc1ccc(OCCNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17N3O5/c1-23-14-5-7-15(8-6-14)24-10-9-17-16(20)18-12-3-2-4-13(11-12)19(21)22/h2-8,11H,9-10H2,1H3,(H2,17,18,20)
InChIKeySFJAIAJYFGXEJO-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.80
Rot. Bonds7

About 1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea

1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea (PubChem CID 27734408) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea
PubChem CID27734408
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea
SMILESCOc1ccc(OCCNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17N3O5/c1-23-14-5-7-15(8-6-14)24-10-9-17-16(20)18-12-3-2-4-13(11-12)19(21)22/h2-8,11H,9-10H2,1H3,(H2,17,18,20)
InChIKeySFJAIAJYFGXEJO-UHFFFAOYSA-N
XLogP2.80
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea
CID 108882747
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 38283099
2-(4-methoxyphenoxy)-N-(3-nitrophenyl)acetamide
CID 690203
1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea
CID 24626919
methyl 3-[2-(4-methoxyphenoxy)ethylcarbamoylamino]benzoate
CID 108990581
3-[2-(4-methoxyphenoxy)ethyl-methylamino]-N-(3-nitrophenyl)propanamide
CID 78840441
2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine
CID 51244377
1-(3-nitrophenyl)-3-(phenoxymethyl)urea
CID 108888832
1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea
CID 108879061
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea
CID 55100826
N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
CID 2900733

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea (CID 27734408) is 1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea is COc1ccc(OCCNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea?
The InChIKey is SFJAIAJYFGXEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-23-14-5-7-15(8-6-14)24-10-9-17-16(20)18-12-3-2-4-13(11-12)19(21)22/h2-8,11H,9-10H2,1H3,(H2,17,18,20).
What are the key properties of 1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea?
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea has a molecular weight of 331.33 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 27734408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).