1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea

C23H30FN3O2 — CID 22393419

IUPAC1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H30FN3O2/c1-29-22-5-2-4-21(17-22)26-23(28)25-12-3-13-27-14-10-19(11-15-27)16-18-6-8-20(24)9-7-18/h2,4-9,17,19H,3,10-16H2,1H3,(H2,25,26,28)
InChIKeyJXTQWHXHDNHUMI-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.30
Rot. Bonds8

About 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea

1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea (PubChem CID 22393419) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea
PubChem CID22393419
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Name1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H30FN3O2/c1-29-22-5-2-4-21(17-22)26-23(28)25-12-3-13-27-14-10-19(11-15-27)16-18-6-8-20(24)9-7-18/h2,4-9,17,19H,3,10-16H2,1H3,(H2,25,26,28)
InChIKeyJXTQWHXHDNHUMI-UHFFFAOYSA-N
XLogP4.30
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea (CID 22393419) is 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea?
The InChIKey is JXTQWHXHDNHUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-29-22-5-2-4-21(17-22)26-23(28)25-12-3-13-27-14-10-19(11-15-27)16-18-6-8-20(24)9-7-18/h2,4-9,17,19H,3,10-16H2,1H3,(H2,25,26,28).
What are the key properties of 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea?
1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea has a molecular weight of 399.51 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 22393419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).