1-(1-benzylpiperidin-4-yl)-3-ethyl-1-[(4-methylsulfonylphenyl)methyl]urea

C23H31N3O3S — CID 3567521

IUPAC1-(1-benzylpiperidin-4-yl)-3-ethyl-1-[(4-methylsulfonylphenyl)methyl]urea
SMILESCCNC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H31N3O3S/c1-3-24-23(27)26(18-20-9-11-22(12-10-20)30(2,28)29)21-13-15-25(16-14-21)17-19-7-5-4-6-8-19/h4-12,21H,3,13-18H2,1-2H3,(H,24,27)
InChIKeyGRMBICBPGQHHTR-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.29
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-3-ethyl-1-[(4-methylsulfonylphenyl)methyl]urea

1-(1-benzylpiperidin-4-yl)-3-ethyl-1-[(4-methylsulfonylphenyl)methyl]urea (PubChem CID 3567521) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-ethyl-1-[(4-methylsulfonylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-ethyl-1-[(4-methylsulfonylphenyl)methyl]urea
PubChem CID3567521
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-ethyl-1-[(4-methylsulfonylphenyl)methyl]urea
SMILESCCNC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H31N3O3S/c1-3-24-23(27)26(18-20-9-11-22(12-10-20)30(2,28)29)21-13-15-25(16-14-21)17-19-7-5-4-6-8-19/h4-12,21H,3,13-18H2,1-2H3,(H,24,27)
InChIKeyGRMBICBPGQHHTR-UHFFFAOYSA-N
XLogP3.29
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-1-[(4-methylsulfonylphenyl)methyl]urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-1-[(4-methylsulfonylphenyl)methyl]urea (CID 3567521) is 1-(1-benzylpiperidin-4-yl)-3-ethyl-1-[(4-methylsulfonylphenyl)methyl]urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-ethyl-1-[(4-methylsulfonylphenyl)methyl]urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-ethyl-1-[(4-methylsulfonylphenyl)methyl]urea is CCNC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-ethyl-1-[(4-methylsulfonylphenyl)methyl]urea?
The InChIKey is GRMBICBPGQHHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-3-24-23(27)26(18-20-9-11-22(12-10-20)30(2,28)29)21-13-15-25(16-14-21)17-19-7-5-4-6-8-19/h4-12,21H,3,13-18H2,1-2H3,(H,24,27).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-ethyl-1-[(4-methylsulfonylphenyl)methyl]urea?
1-(1-benzylpiperidin-4-yl)-3-ethyl-1-[(4-methylsulfonylphenyl)methyl]urea has a molecular weight of 429.59 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-ethyl-1-[(4-methylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 3567521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).