3-(2,4-dimethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea

C23H30FN3O3 — CID 20908264

IUPAC3-(2,4-dimethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea
SMILESCCN1CCC(N(Cc2ccc(F)cc2)C(=O)Nc2ccc(OC)cc2OC)CC1
InChIInChI=1S/C23H30FN3O3/c1-4-26-13-11-19(12-14-26)27(16-17-5-7-18(24)8-6-17)23(28)25-21-10-9-20(29-2)15-22(21)30-3/h5-10,15,19H,4,11-14,16H2,1-3H3,(H,25,28)
InChIKeyRQDQTIKKECREBE-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.36
Rot. Bonds7

About 3-(2,4-dimethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea

3-(2,4-dimethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea (PubChem CID 20908264) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea
PubChem CID20908264
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Name3-(2,4-dimethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea
SMILESCCN1CCC(N(Cc2ccc(F)cc2)C(=O)Nc2ccc(OC)cc2OC)CC1
InChIInChI=1S/C23H30FN3O3/c1-4-26-13-11-19(12-14-26)27(16-17-5-7-18(24)8-6-17)23(28)25-21-10-9-20(29-2)15-22(21)30-3/h5-10,15,19H,4,11-14,16H2,1-3H3,(H,25,28)
InChIKeyRQDQTIKKECREBE-UHFFFAOYSA-N
XLogP4.36
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea (CID 20908264) is 3-(2,4-dimethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea is CCN1CCC(N(Cc2ccc(F)cc2)C(=O)Nc2ccc(OC)cc2OC)CC1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea?
The InChIKey is RQDQTIKKECREBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3/c1-4-26-13-11-19(12-14-26)27(16-17-5-7-18(24)8-6-17)23(28)25-21-10-9-20(29-2)15-22(21)30-3/h5-10,15,19H,4,11-14,16H2,1-3H3,(H,25,28).
What are the key properties of 3-(2,4-dimethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea?
3-(2,4-dimethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea has a molecular weight of 415.51 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 20908264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).