1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[3-(3-fluorophenyl)propyl]urea

C18H25FN2O2 — CID 99594726

IUPAC1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[3-(3-fluorophenyl)propyl]urea
SMILESO=C(NCCCc1cccc(F)c1)N[C@@H]1CCO[C@H](C2CC2)C1
InChIInChI=1S/C18H25FN2O2/c19-15-5-1-3-13(11-15)4-2-9-20-18(22)21-16-8-10-23-17(12-16)14-6-7-14/h1,3,5,11,14,16-17H,2,4,6-10,12H2,(H2,20,21,22)/t16-,17+/m1/s1
InChIKeyDOEJYFVKSYGJSB-SJORKVTESA-N
MW320.41 g/mol
LogP3.02
Rot. Bonds6

About 1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[3-(3-fluorophenyl)propyl]urea

1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[3-(3-fluorophenyl)propyl]urea (PubChem CID 99594726) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[3-(3-fluorophenyl)propyl]urea.

Molecular Properties

Compound Name1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[3-(3-fluorophenyl)propyl]urea
PubChem CID99594726
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[3-(3-fluorophenyl)propyl]urea
SMILESO=C(NCCCc1cccc(F)c1)N[C@@H]1CCO[C@H](C2CC2)C1
InChIInChI=1S/C18H25FN2O2/c19-15-5-1-3-13(11-15)4-2-9-20-18(22)21-16-8-10-23-17(12-16)14-6-7-14/h1,3,5,11,14,16-17H,2,4,6-10,12H2,(H2,20,21,22)/t16-,17+/m1/s1
InChIKeyDOEJYFVKSYGJSB-SJORKVTESA-N
XLogP3.02
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.02
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-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[3-(3-fluorophenyl)propyl]urea?
The IUPAC name of 1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[3-(3-fluorophenyl)propyl]urea (CID 99594726) is 1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[3-(3-fluorophenyl)propyl]urea.
What is the SMILES notation for 1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[3-(3-fluorophenyl)propyl]urea?
The canonical SMILES for 1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[3-(3-fluorophenyl)propyl]urea is O=C(NCCCc1cccc(F)c1)N[C@@H]1CCO[C@H](C2CC2)C1.
What is the InChIKey of 1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[3-(3-fluorophenyl)propyl]urea?
The InChIKey is DOEJYFVKSYGJSB-SJORKVTESA-N. The full InChI is InChI=1S/C18H25FN2O2/c19-15-5-1-3-13(11-15)4-2-9-20-18(22)21-16-8-10-23-17(12-16)14-6-7-14/h1,3,5,11,14,16-17H,2,4,6-10,12H2,(H2,20,21,22)/t16-,17+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[3-(3-fluorophenyl)propyl]urea?
1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[3-(3-fluorophenyl)propyl]urea has a molecular weight of 320.41 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[3-(3-fluorophenyl)propyl]urea is sourced from PubChem (CID 99594726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).