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

C14H19N3O4 — CID 110632856

IUPAC1-[2-(4-nitrophenyl)ethyl]-3-(oxan-4-yl)urea
SMILESO=C(NCCc1ccc([N+](=O)[O-])cc1)NC1CCOCC1
InChIInChI=1S/C14H19N3O4/c18-14(16-12-6-9-21-10-7-12)15-8-5-11-1-3-13(4-2-11)17(19)20/h1-4,12H,5-10H2,(H2,15,16,18)
InChIKeyVECIRHQEENTKSB-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.62
Rot. Bonds5

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

1-[2-(4-nitrophenyl)ethyl]-3-(oxan-4-yl)urea (PubChem CID 110632856) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)ethyl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)ethyl]-3-(oxan-4-yl)urea
PubChem CID110632856
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name1-[2-(4-nitrophenyl)ethyl]-3-(oxan-4-yl)urea
SMILESO=C(NCCc1ccc([N+](=O)[O-])cc1)NC1CCOCC1
InChIInChI=1S/C14H19N3O4/c18-14(16-12-6-9-21-10-7-12)15-8-5-11-1-3-13(4-2-11)17(19)20/h1-4,12H,5-10H2,(H2,15,16,18)
InChIKeyVECIRHQEENTKSB-UHFFFAOYSA-N
XLogP1.62
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.62
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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Related Compounds

N-[2-(4-nitrophenyl)ethyl]oxolan-3-amine
CID 63335701
1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-nitrophenyl)ethyl]urea
CID 75424039
1-(oxan-4-yl)-3-(4-phenylbutyl)urea
CID 118398503
N-[2-(4-nitrophenyl)ethyl]oxolane-2-carboxamide
CID 110294429
N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 4249885
4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673048
2-chloro-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 22505904
1-amino-N-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 65464485
1-[2-(4-bromophenyl)ethyl]-3-cyclopentylurea
CID 110775638
N-[4-(2-phenylethylcarbamoylamino)cyclohexyl]morpholine-4-carboxamide
CID 23766297
N-[2-(4-nitrophenyl)ethyl]cyclopentanamine
CID 43519882
2-amino-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61218715

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)ethyl]-3-(oxan-4-yl)urea?
The IUPAC name of 1-[2-(4-nitrophenyl)ethyl]-3-(oxan-4-yl)urea (CID 110632856) is 1-[2-(4-nitrophenyl)ethyl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-[2-(4-nitrophenyl)ethyl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-[2-(4-nitrophenyl)ethyl]-3-(oxan-4-yl)urea is O=C(NCCc1ccc([N+](=O)[O-])cc1)NC1CCOCC1.
What is the InChIKey of 1-[2-(4-nitrophenyl)ethyl]-3-(oxan-4-yl)urea?
The InChIKey is VECIRHQEENTKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c18-14(16-12-6-9-21-10-7-12)15-8-5-11-1-3-13(4-2-11)17(19)20/h1-4,12H,5-10H2,(H2,15,16,18).
What are the key properties of 1-[2-(4-nitrophenyl)ethyl]-3-(oxan-4-yl)urea?
1-[2-(4-nitrophenyl)ethyl]-3-(oxan-4-yl)urea has a molecular weight of 293.32 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)ethyl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 110632856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).