1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea

C17H19N3O5 — CID 38283099

IUPAC1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea
SMILESCOCCOc1ccc(CNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H19N3O5/c1-24-9-10-25-16-7-5-13(6-8-16)12-18-17(21)19-14-3-2-4-15(11-14)20(22)23/h2-8,11H,9-10,12H2,1H3,(H2,18,19,21)
InChIKeyAPWOSEMNOROMAO-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.94
Rot. Bonds8

About 1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea

1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea (PubChem CID 38283099) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea
PubChem CID38283099
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea
SMILESCOCCOc1ccc(CNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H19N3O5/c1-24-9-10-25-16-7-5-13(6-8-16)12-18-17(21)19-14-3-2-4-15(11-14)20(22)23/h2-8,11H,9-10,12H2,1H3,(H2,18,19,21)
InChIKeyAPWOSEMNOROMAO-UHFFFAOYSA-N
XLogP2.94
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.94
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-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea
CID 27734408
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-pyrrol-1-ylphenyl)urea
CID 56505658
1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea
CID 108882747
1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea
CID 8620175
1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea
CID 24626919
1-[3-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)urea
CID 68651093
1-(3-nitrophenyl)-3-(phenoxymethyl)urea
CID 108888832
3-nitro-N-[(4-propoxyphenyl)methyl]benzamide
CID 71822488
1-(3-bromo-4-methylphenyl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 78874640
1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea
CID 108884371
1-[(3-fluorophenyl)methyl]-3-(3-nitrophenyl)urea
CID 108898481
1-[(4-methoxyphenyl)methyl]-3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]urea
CID 1243878

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea (CID 38283099) is 1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea is COCCOc1ccc(CNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea?
The InChIKey is APWOSEMNOROMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-24-9-10-25-16-7-5-13(6-8-16)12-18-17(21)19-14-3-2-4-15(11-14)20(22)23/h2-8,11H,9-10,12H2,1H3,(H2,18,19,21).
What are the key properties of 1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea?
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea has a molecular weight of 345.36 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 38283099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).