1-[(4-methoxyphenyl)methyl]-3-[(3-nitrophenyl)methyl]urea

C16H17N3O4 — CID 68584681

IUPAC1-[(4-methoxyphenyl)methyl]-3-[(3-nitrophenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17N3O4/c1-23-15-7-5-12(6-8-15)10-17-16(20)18-11-13-3-2-4-14(9-13)19(21)22/h2-9H,10-11H2,1H3,(H2,17,18,20)
InChIKeyXTJNBYKGHHUJJF-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.60
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-3-[(3-nitrophenyl)methyl]urea

1-[(4-methoxyphenyl)methyl]-3-[(3-nitrophenyl)methyl]urea (PubChem CID 68584681) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[(3-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[(3-nitrophenyl)methyl]urea
PubChem CID68584681
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[(3-nitrophenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17N3O4/c1-23-15-7-5-12(6-8-15)10-17-16(20)18-11-13-3-2-4-14(9-13)19(21)22/h2-9H,10-11H2,1H3,(H2,17,18,20)
InChIKeyXTJNBYKGHHUJJF-UHFFFAOYSA-N
XLogP2.60
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-methoxyphenyl)methyl]-3-[(3-nitrophenyl)methyl]urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(3-nitrophenyl)methyl]urea (CID 68584681) is 1-[(4-methoxyphenyl)methyl]-3-[(3-nitrophenyl)methyl]urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[(3-nitrophenyl)methyl]urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[(3-nitrophenyl)methyl]urea is COc1ccc(CNC(=O)NCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[(3-nitrophenyl)methyl]urea?
The InChIKey is XTJNBYKGHHUJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-23-15-7-5-12(6-8-15)10-17-16(20)18-11-13-3-2-4-14(9-13)19(21)22/h2-9H,10-11H2,1H3,(H2,17,18,20).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[(3-nitrophenyl)methyl]urea?
1-[(4-methoxyphenyl)methyl]-3-[(3-nitrophenyl)methyl]urea has a molecular weight of 315.33 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[(3-nitrophenyl)methyl]urea is sourced from PubChem (CID 68584681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).