1-[(2,5-diethoxy-4-nitrophenyl)methyl]-3-phenylurea

C18H21N3O5 — CID 141451543

IUPAC1-[(2,5-diethoxy-4-nitrophenyl)methyl]-3-phenylurea
SMILESCCOc1cc([N+](=O)[O-])c(OCC)cc1CNC(=O)Nc1ccccc1
InChIInChI=1S/C18H21N3O5/c1-3-25-16-11-15(21(23)24)17(26-4-2)10-13(16)12-19-18(22)20-14-8-6-5-7-9-14/h5-11H,3-4,12H2,1-2H3,(H2,19,20,22)
InChIKeyZBVKCAWFZINNAJ-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.71
Rot. Bonds8

About 1-[(2,5-diethoxy-4-nitrophenyl)methyl]-3-phenylurea

1-[(2,5-diethoxy-4-nitrophenyl)methyl]-3-phenylurea (PubChem CID 141451543) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-[(2,5-diethoxy-4-nitrophenyl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2,5-diethoxy-4-nitrophenyl)methyl]-3-phenylurea
PubChem CID141451543
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name1-[(2,5-diethoxy-4-nitrophenyl)methyl]-3-phenylurea
SMILESCCOc1cc([N+](=O)[O-])c(OCC)cc1CNC(=O)Nc1ccccc1
InChIInChI=1S/C18H21N3O5/c1-3-25-16-11-15(21(23)24)17(26-4-2)10-13(16)12-19-18(22)20-14-8-6-5-7-9-14/h5-11H,3-4,12H2,1-2H3,(H2,19,20,22)
InChIKeyZBVKCAWFZINNAJ-UHFFFAOYSA-N
XLogP3.71
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-diethoxy-4-nitrophenyl)methyl]-3-phenylurea?
The IUPAC name of 1-[(2,5-diethoxy-4-nitrophenyl)methyl]-3-phenylurea (CID 141451543) is 1-[(2,5-diethoxy-4-nitrophenyl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[(2,5-diethoxy-4-nitrophenyl)methyl]-3-phenylurea?
The canonical SMILES for 1-[(2,5-diethoxy-4-nitrophenyl)methyl]-3-phenylurea is CCOc1cc([N+](=O)[O-])c(OCC)cc1CNC(=O)Nc1ccccc1.
What is the InChIKey of 1-[(2,5-diethoxy-4-nitrophenyl)methyl]-3-phenylurea?
The InChIKey is ZBVKCAWFZINNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-3-25-16-11-15(21(23)24)17(26-4-2)10-13(16)12-19-18(22)20-14-8-6-5-7-9-14/h5-11H,3-4,12H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[(2,5-diethoxy-4-nitrophenyl)methyl]-3-phenylurea?
1-[(2,5-diethoxy-4-nitrophenyl)methyl]-3-phenylurea has a molecular weight of 359.38 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-diethoxy-4-nitrophenyl)methyl]-3-phenylurea is sourced from PubChem (CID 141451543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).