1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea

C13H19N3O5 — CID 24626919

IUPAC1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea
SMILESCOCCOCCCNC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O5/c1-20-8-9-21-7-3-6-14-13(17)15-11-4-2-5-12(10-11)16(18)19/h2,4-5,10H,3,6-9H2,1H3,(H2,14,15,17)
InChIKeyFRDFWLRPPDUEFE-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.77
Rot. Bonds9

About 1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea

1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea (PubChem CID 24626919) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea
PubChem CID24626919
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea
SMILESCOCCOCCCNC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O5/c1-20-8-9-21-7-3-6-14-13(17)15-11-4-2-5-12(10-11)16(18)19/h2,4-5,10H,3,6-9H2,1H3,(H2,14,15,17)
InChIKeyFRDFWLRPPDUEFE-UHFFFAOYSA-N
XLogP1.77
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.77
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-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea
CID 108882747
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)amino]benzamide
CID 26160071
1-(3-nitrophenyl)-3-(3-sulfamoylpropyl)urea
CID 61131314
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 38283099
1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea
CID 55100826
1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea
CID 27870478
propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate
CID 51244401
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide
CID 26160705
1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea
CID 115701849
1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea
CID 24626894

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea (CID 24626919) is 1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea is COCCOCCCNC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea?
The InChIKey is FRDFWLRPPDUEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-20-8-9-21-7-3-6-14-13(17)15-11-4-2-5-12(10-11)16(18)19/h2,4-5,10H,3,6-9H2,1H3,(H2,14,15,17).
What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea?
1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea has a molecular weight of 297.31 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 24626919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).