1-(3-chlorophenyl)-3-[[1-(3,3-dimethylbutyl)-4-phenylpiperidin-4-yl]methyl]urea

C25H34ClN3O — CID 44593418

IUPAC1-(3-chlorophenyl)-3-[[1-(3,3-dimethylbutyl)-4-phenylpiperidin-4-yl]methyl]urea
SMILESCC(C)(C)CCN1CCC(CNC(=O)Nc2cccc(Cl)c2)(c2ccccc2)CC1
InChIInChI=1S/C25H34ClN3O/c1-24(2,3)12-15-29-16-13-25(14-17-29,20-8-5-4-6-9-20)19-27-23(30)28-22-11-7-10-21(26)18-22/h4-11,18H,12-17,19H2,1-3H3,(H2,27,28,30)
InChIKeyPKQRYUSYILGVOB-UHFFFAOYSA-N
MW428.02 g/mol
LogP5.93
Rot. Bonds6

About 1-(3-chlorophenyl)-3-[[1-(3,3-dimethylbutyl)-4-phenylpiperidin-4-yl]methyl]urea

1-(3-chlorophenyl)-3-[[1-(3,3-dimethylbutyl)-4-phenylpiperidin-4-yl]methyl]urea (PubChem CID 44593418) has the molecular formula C25H34ClN3O and a molecular weight of 428.02 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[1-(3,3-dimethylbutyl)-4-phenylpiperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[1-(3,3-dimethylbutyl)-4-phenylpiperidin-4-yl]methyl]urea
PubChem CID44593418
Molecular FormulaC25H34ClN3O
Molecular Weight428.02 g/mol
Exact Mass427.24
IUPAC Name1-(3-chlorophenyl)-3-[[1-(3,3-dimethylbutyl)-4-phenylpiperidin-4-yl]methyl]urea
SMILESCC(C)(C)CCN1CCC(CNC(=O)Nc2cccc(Cl)c2)(c2ccccc2)CC1
InChIInChI=1S/C25H34ClN3O/c1-24(2,3)12-15-29-16-13-25(14-17-29,20-8-5-4-6-9-20)19-27-23(30)28-22-11-7-10-21(26)18-22/h4-11,18H,12-17,19H2,1-3H3,(H2,27,28,30)
InChIKeyPKQRYUSYILGVOB-UHFFFAOYSA-N
XLogP5.93
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.02
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[1-(3,3-dimethylbutyl)-4-phenylpiperidin-4-yl]methyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[1-(3,3-dimethylbutyl)-4-phenylpiperidin-4-yl]methyl]urea (CID 44593418) is 1-(3-chlorophenyl)-3-[[1-(3,3-dimethylbutyl)-4-phenylpiperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[1-(3,3-dimethylbutyl)-4-phenylpiperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[1-(3,3-dimethylbutyl)-4-phenylpiperidin-4-yl]methyl]urea is CC(C)(C)CCN1CCC(CNC(=O)Nc2cccc(Cl)c2)(c2ccccc2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[1-(3,3-dimethylbutyl)-4-phenylpiperidin-4-yl]methyl]urea?
The InChIKey is PKQRYUSYILGVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O/c1-24(2,3)12-15-29-16-13-25(14-17-29,20-8-5-4-6-9-20)19-27-23(30)28-22-11-7-10-21(26)18-22/h4-11,18H,12-17,19H2,1-3H3,(H2,27,28,30).
What are the key properties of 1-(3-chlorophenyl)-3-[[1-(3,3-dimethylbutyl)-4-phenylpiperidin-4-yl]methyl]urea?
1-(3-chlorophenyl)-3-[[1-(3,3-dimethylbutyl)-4-phenylpiperidin-4-yl]methyl]urea has a molecular weight of 428.02 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[1-(3,3-dimethylbutyl)-4-phenylpiperidin-4-yl]methyl]urea is sourced from PubChem (CID 44593418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).