1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea

C22H31N3O2S — CID 48964547

About 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea

1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea (PubChem CID 48964547) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
• PubChem CID: 48964547
• Molecular Formula: C22H31N3O2S
• Molecular Weight: 401.58 g/mol
• Exact Mass: 401.21
• IUPAC Name: 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
• SMILES: COc1ccc(C)cc1C(C)NC(=O)NCC1CCN(Cc2cccs2)CC1
• InChI: InChI=1S/C22H31N3O2S/c1-16-6-7-21(27-3)20(13-16)17(2)24-22(26)23-14-18-8-10-25(11-9-18)15-19-5-4-12-28-19/h4-7,12-13,17-18H,8-11,14-15H2,1-3H3,(H2,23,24,26)
• InChIKey: AWJMYLGGVQQJGR-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.58
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea?

The IUPAC name of 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea (CID 48964547) is 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea.

What is the SMILES notation for 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea?

The canonical SMILES for 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea is COc1ccc(C)cc1C(C)NC(=O)NCC1CCN(Cc2cccs2)CC1.

What is the InChIKey of 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea?

The InChIKey is AWJMYLGGVQQJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-16-6-7-21(27-3)20(13-16)17(2)24-22(26)23-14-18-8-10-25(11-9-18)15-19-5-4-12-28-19/h4-7,12-13,17-18H,8-11,14-15H2,1-3H3,(H2,23,24,26).

What are the key properties of 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea?

1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea has a molecular weight of 401.58 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 48964547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).