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

C22H28FN3O3 — CID 15989562

IUPAC1-(2,4-dimethoxyphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCOc1ccc(NC(=O)NCC2CCN(Cc3ccccc3F)CC2)c(OC)c1
InChIInChI=1S/C22H28FN3O3/c1-28-18-7-8-20(21(13-18)29-2)25-22(27)24-14-16-9-11-26(12-10-16)15-17-5-3-4-6-19(17)23/h3-8,13,16H,9-12,14-15H2,1-2H3,(H2,24,25,27)
InChIKeyRVBRKSRQFZSMHV-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.88
Rot. Bonds7

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

1-(2,4-dimethoxyphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea (PubChem CID 15989562) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
PubChem CID15989562
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCOc1ccc(NC(=O)NCC2CCN(Cc3ccccc3F)CC2)c(OC)c1
InChIInChI=1S/C22H28FN3O3/c1-28-18-7-8-20(21(13-18)29-2)25-22(27)24-14-16-9-11-26(12-10-16)15-17-5-3-4-6-19(17)23/h3-8,13,16H,9-12,14-15H2,1-2H3,(H2,24,25,27)
InChIKeyRVBRKSRQFZSMHV-UHFFFAOYSA-N
XLogP3.88
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea (CID 15989562) is 1-(2,4-dimethoxyphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea is COc1ccc(NC(=O)NCC2CCN(Cc3ccccc3F)CC2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea?
The InChIKey is RVBRKSRQFZSMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-28-18-7-8-20(21(13-18)29-2)25-22(27)24-14-16-9-11-26(12-10-16)15-17-5-3-4-6-19(17)23/h3-8,13,16H,9-12,14-15H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea?
1-(2,4-dimethoxyphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea has a molecular weight of 401.48 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea is sourced from PubChem (CID 15989562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).