1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-(1-prop-2-enylpiperidin-4-yl)urea

C20H28FN3O — CID 75379647

IUPAC1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-(1-prop-2-enylpiperidin-4-yl)urea
SMILESC=CCN1CCC(NC(=O)N(Cc2ccccc2F)C2CCC2)CC1
InChIInChI=1S/C20H28FN3O/c1-2-12-23-13-10-17(11-14-23)22-20(25)24(18-7-5-8-18)15-16-6-3-4-9-19(16)21/h2-4,6,9,17-18H,1,5,7-8,10-15H2,(H,22,25)
InChIKeyHABXXPJWMTZNPP-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.54
Rot. Bonds6

About 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-(1-prop-2-enylpiperidin-4-yl)urea

1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-(1-prop-2-enylpiperidin-4-yl)urea (PubChem CID 75379647) has the molecular formula C20H28FN3O and a molecular weight of 345.46 g/mol. Its IUPAC name is 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-(1-prop-2-enylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-(1-prop-2-enylpiperidin-4-yl)urea
PubChem CID75379647
Molecular FormulaC20H28FN3O
Molecular Weight345.46 g/mol
Exact Mass345.22
IUPAC Name1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-(1-prop-2-enylpiperidin-4-yl)urea
SMILESC=CCN1CCC(NC(=O)N(Cc2ccccc2F)C2CCC2)CC1
InChIInChI=1S/C20H28FN3O/c1-2-12-23-13-10-17(11-14-23)22-20(25)24(18-7-5-8-18)15-16-6-3-4-9-19(16)21/h2-4,6,9,17-18H,1,5,7-8,10-15H2,(H,22,25)
InChIKeyHABXXPJWMTZNPP-UHFFFAOYSA-N
XLogP3.54
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-(1-prop-2-enylpiperidin-4-yl)urea?
The IUPAC name of 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-(1-prop-2-enylpiperidin-4-yl)urea (CID 75379647) is 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-(1-prop-2-enylpiperidin-4-yl)urea.
What is the SMILES notation for 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-(1-prop-2-enylpiperidin-4-yl)urea?
The canonical SMILES for 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-(1-prop-2-enylpiperidin-4-yl)urea is C=CCN1CCC(NC(=O)N(Cc2ccccc2F)C2CCC2)CC1.
What is the InChIKey of 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-(1-prop-2-enylpiperidin-4-yl)urea?
The InChIKey is HABXXPJWMTZNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O/c1-2-12-23-13-10-17(11-14-23)22-20(25)24(18-7-5-8-18)15-16-6-3-4-9-19(16)21/h2-4,6,9,17-18H,1,5,7-8,10-15H2,(H,22,25).
What are the key properties of 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-(1-prop-2-enylpiperidin-4-yl)urea?
1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-(1-prop-2-enylpiperidin-4-yl)urea has a molecular weight of 345.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-(1-prop-2-enylpiperidin-4-yl)urea is sourced from PubChem (CID 75379647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).