1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea

C27H37Cl2N3O4 — CID 22257688

About 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea

1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 22257688) has the molecular formula C27H37Cl2N3O4 and a molecular weight of 538.52 g/mol. Its IUPAC name is 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea
• PubChem CID: 22257688
• Molecular Formula: C27H37Cl2N3O4
• Molecular Weight: 538.52 g/mol
• Exact Mass: 537.22
• IUPAC Name: 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea
• SMILES: COc1cc(NC(=O)NC(CN2CCC(Cc3ccc(Cl)c(Cl)c3)CC2)C(C)C)cc(OC)c1OC
• InChI: InChI=1S/C27H37Cl2N3O4/c1-17(2)23(31-27(33)30-20-14-24(34-3)26(36-5)25(15-20)35-4)16-32-10-8-18(9-11-32)12-19-6-7-21(28)22(29)13-19/h6-7,13-15,17-18,23H,8-12,16H2,1-5H3,(H2,30,31,33)
• InChIKey: FQHUEFRHSWYBQS-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.52
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea?

The IUPAC name of 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea (CID 22257688) is 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea.

What is the SMILES notation for 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea?

The canonical SMILES for 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NC(CN2CCC(Cc3ccc(Cl)c(Cl)c3)CC2)C(C)C)cc(OC)c1OC.

What is the InChIKey of 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea?

The InChIKey is FQHUEFRHSWYBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37Cl2N3O4/c1-17(2)23(31-27(33)30-20-14-24(34-3)26(36-5)25(15-20)35-4)16-32-10-8-18(9-11-32)12-19-6-7-21(28)22(29)13-19/h6-7,13-15,17-18,23H,8-12,16H2,1-5H3,(H2,30,31,33).

What are the key properties of 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea?

1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 538.52 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 22257688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).