1-[3-(4-chlorophenyl)propyl]-3-(oxan-4-yl)urea

C15H21ClN2O2 — CID 118398407

IUPAC1-[3-(4-chlorophenyl)propyl]-3-(oxan-4-yl)urea
SMILESO=C(NCCCc1ccc(Cl)cc1)NC1CCOCC1
InChIInChI=1S/C15H21ClN2O2/c16-13-5-3-12(4-6-13)2-1-9-17-15(19)18-14-7-10-20-11-8-14/h3-6,14H,1-2,7-11H2,(H2,17,18,19)
InChIKeyJCKAXXGJJLOXNO-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.75
Rot. Bonds5

About 1-[3-(4-chlorophenyl)propyl]-3-(oxan-4-yl)urea

1-[3-(4-chlorophenyl)propyl]-3-(oxan-4-yl)urea (PubChem CID 118398407) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)propyl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)propyl]-3-(oxan-4-yl)urea
PubChem CID118398407
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name1-[3-(4-chlorophenyl)propyl]-3-(oxan-4-yl)urea
SMILESO=C(NCCCc1ccc(Cl)cc1)NC1CCOCC1
InChIInChI=1S/C15H21ClN2O2/c16-13-5-3-12(4-6-13)2-1-9-17-15(19)18-14-7-10-20-11-8-14/h3-6,14H,1-2,7-11H2,(H2,17,18,19)
InChIKeyJCKAXXGJJLOXNO-UHFFFAOYSA-N
XLogP2.75
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)propyl]-3-(oxan-4-yl)urea?
The IUPAC name of 1-[3-(4-chlorophenyl)propyl]-3-(oxan-4-yl)urea (CID 118398407) is 1-[3-(4-chlorophenyl)propyl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)propyl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-[3-(4-chlorophenyl)propyl]-3-(oxan-4-yl)urea is O=C(NCCCc1ccc(Cl)cc1)NC1CCOCC1.
What is the InChIKey of 1-[3-(4-chlorophenyl)propyl]-3-(oxan-4-yl)urea?
The InChIKey is JCKAXXGJJLOXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c16-13-5-3-12(4-6-13)2-1-9-17-15(19)18-14-7-10-20-11-8-14/h3-6,14H,1-2,7-11H2,(H2,17,18,19).
What are the key properties of 1-[3-(4-chlorophenyl)propyl]-3-(oxan-4-yl)urea?
1-[3-(4-chlorophenyl)propyl]-3-(oxan-4-yl)urea has a molecular weight of 296.80 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)propyl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 118398407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).