1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[4-(hydroxymethyl)phenyl]urea

C22H28FN3O2 — CID 46884466

IUPAC1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[4-(hydroxymethyl)phenyl]urea
SMILESCCN1CCC(N(C(=O)NCc2ccc(F)cc2)c2ccc(CO)cc2)CC1
InChIInChI=1S/C22H28FN3O2/c1-2-25-13-11-21(12-14-25)26(20-9-5-18(16-27)6-10-20)22(28)24-15-17-3-7-19(23)8-4-17/h3-10,21,27H,2,11-16H2,1H3,(H,24,28)
InChIKeyWNBCTXVDXQFNMZ-UHFFFAOYSA-N
MW385.48 g/mol
LogP3.52
Rot. Bonds6

About 1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[4-(hydroxymethyl)phenyl]urea

1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[4-(hydroxymethyl)phenyl]urea (PubChem CID 46884466) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is 1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[4-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[4-(hydroxymethyl)phenyl]urea
PubChem CID46884466
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Name1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[4-(hydroxymethyl)phenyl]urea
SMILESCCN1CCC(N(C(=O)NCc2ccc(F)cc2)c2ccc(CO)cc2)CC1
InChIInChI=1S/C22H28FN3O2/c1-2-25-13-11-21(12-14-25)26(20-9-5-18(16-27)6-10-20)22(28)24-15-17-3-7-19(23)8-4-17/h3-10,21,27H,2,11-16H2,1H3,(H,24,28)
InChIKeyWNBCTXVDXQFNMZ-UHFFFAOYSA-N
XLogP3.52
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[4-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[4-(hydroxymethyl)phenyl]urea (CID 46884466) is 1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[4-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[4-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[4-(hydroxymethyl)phenyl]urea is CCN1CCC(N(C(=O)NCc2ccc(F)cc2)c2ccc(CO)cc2)CC1.
What is the InChIKey of 1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[4-(hydroxymethyl)phenyl]urea?
The InChIKey is WNBCTXVDXQFNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-2-25-13-11-21(12-14-25)26(20-9-5-18(16-27)6-10-20)22(28)24-15-17-3-7-19(23)8-4-17/h3-10,21,27H,2,11-16H2,1H3,(H,24,28).
What are the key properties of 1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[4-(hydroxymethyl)phenyl]urea?
1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[4-(hydroxymethyl)phenyl]urea has a molecular weight of 385.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[4-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 46884466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).