1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea

C26H35Cl2N3O2 — CID 23503337

About 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea

1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea (PubChem CID 23503337) has the molecular formula C26H35Cl2N3O2 and a molecular weight of 492.49 g/mol. Its IUPAC name is 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea
• PubChem CID: 23503337
• Molecular Formula: C26H35Cl2N3O2
• Molecular Weight: 492.49 g/mol
• Exact Mass: 491.21
• IUPAC Name: 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea
• SMILES: COc1ccccc1NC(=O)NC(CN1CCC(Cc2ccc(Cl)c(Cl)c2)CC1)C(C)(C)C
• InChI: InChI=1S/C26H35Cl2N3O2/c1-26(2,3)24(30-25(32)29-22-7-5-6-8-23(22)33-4)17-31-13-11-18(12-14-31)15-19-9-10-20(27)21(28)16-19/h5-10,16,18,24H,11-15,17H2,1-4H3,(H2,29,30,32)
• InChIKey: FZPMIFOMPBSSPO-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.49
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea?

The IUPAC name of 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea (CID 23503337) is 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea.

What is the SMILES notation for 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea?

The canonical SMILES for 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)NC(CN1CCC(Cc2ccc(Cl)c(Cl)c2)CC1)C(C)(C)C.

What is the InChIKey of 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea?

The InChIKey is FZPMIFOMPBSSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N3O2/c1-26(2,3)24(30-25(32)29-22-7-5-6-8-23(22)33-4)17-31-13-11-18(12-14-31)15-19-9-10-20(27)21(28)16-19/h5-10,16,18,24H,11-15,17H2,1-4H3,(H2,29,30,32).

What are the key properties of 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea?

1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea has a molecular weight of 492.49 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 23503337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).