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

C16H17N3O4 — CID 2950314

IUPAC1-[2-(4-methoxyphenyl)ethyl]-3-(2-nitrophenyl)urea
SMILESCOc1ccc(CCNC(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O4/c1-23-13-8-6-12(7-9-13)10-11-17-16(20)18-14-4-2-3-5-15(14)19(21)22/h2-9H,10-11H2,1H3,(H2,17,18,20)
InChIKeyCAYPEPYOUVPQQU-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.97
Rot. Bonds6

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

1-[2-(4-methoxyphenyl)ethyl]-3-(2-nitrophenyl)urea (PubChem CID 2950314) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-(2-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-3-(2-nitrophenyl)urea
PubChem CID2950314
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-3-(2-nitrophenyl)urea
SMILESCOc1ccc(CCNC(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O4/c1-23-13-8-6-12(7-9-13)10-11-17-16(20)18-14-4-2-3-5-15(14)19(21)22/h2-9H,10-11H2,1H3,(H2,17,18,20)
InChIKeyCAYPEPYOUVPQQU-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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-[2-(4-methoxyphenyl)ethyl]-3-(2-nitrophenyl)urea?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-(2-nitrophenyl)urea (CID 2950314) is 1-[2-(4-methoxyphenyl)ethyl]-3-(2-nitrophenyl)urea.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-3-(2-nitrophenyl)urea?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-(2-nitrophenyl)urea is COc1ccc(CCNC(=O)Nc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-(2-nitrophenyl)urea?
The InChIKey is CAYPEPYOUVPQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-23-13-8-6-12(7-9-13)10-11-17-16(20)18-14-4-2-3-5-15(14)19(21)22/h2-9H,10-11H2,1H3,(H2,17,18,20).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-3-(2-nitrophenyl)urea?
1-[2-(4-methoxyphenyl)ethyl]-3-(2-nitrophenyl)urea has a molecular weight of 315.33 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-3-(2-nitrophenyl)urea is sourced from PubChem (CID 2950314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).