1-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea

C28H38ClN3O4 — CID 23587481

About 1-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 23587481) has the molecular formula C28H38ClN3O4 and a molecular weight of 516.08 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea
• PubChem CID: 23587481
• Molecular Formula: C28H38ClN3O4
• Molecular Weight: 516.08 g/mol
• Exact Mass: 515.26
• IUPAC Name: 1-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea
• SMILES: COc1cc(NC(=O)N[C@@H]2CCCC[C@@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC
• InChI: InChI=1S/C28H38ClN3O4/c1-34-25-17-22(18-26(35-2)27(25)36-3)30-28(33)31-23-6-4-5-7-24(23)32-14-12-20(13-15-32)16-19-8-10-21(29)11-9-19/h8-11,17-18,20,23-24H,4-7,12-16H2,1-3H3,(H2,30,31,33)/t23-,24+/m1/s1
• InChIKey: MPGCUHLWVAEKOY-RPWUZVMVSA-N
• XLogP: 5.75
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.08
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea?

The IUPAC name of 1-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 23587481) is 1-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea.

What is the SMILES notation for 1-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea?

The canonical SMILES for 1-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)N[C@@H]2CCCC[C@@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC.

What is the InChIKey of 1-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea?

The InChIKey is MPGCUHLWVAEKOY-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H38ClN3O4/c1-34-25-17-22(18-26(35-2)27(25)36-3)30-28(33)31-23-6-4-5-7-24(23)32-14-12-20(13-15-32)16-19-8-10-21(29)11-9-19/h8-11,17-18,20,23-24H,4-7,12-16H2,1-3H3,(H2,30,31,33)/t23-,24+/m1/s1.

What are the key properties of 1-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea?

1-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 516.08 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 23587481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).