3-(2-methoxy-5-methylphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)urea

C29H36N4O2 — CID 24730832

About 3-(2-methoxy-5-methylphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)urea

3-(2-methoxy-5-methylphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)urea (PubChem CID 24730832) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-(2-methoxy-5-methylphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 3-(2-methoxy-5-methylphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)urea
• PubChem CID: 24730832
• Molecular Formula: C29H36N4O2
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.28
• IUPAC Name: 3-(2-methoxy-5-methylphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)urea
• SMILES: COc1ccc(C)cc1NC(=O)N(Cc1cccnc1)C1CCN(CCCc2ccccc2)CC1
• InChI: InChI=1S/C29H36N4O2/c1-23-12-13-28(35-2)27(20-23)31-29(34)33(22-25-10-6-16-30-21-25)26-14-18-32(19-15-26)17-7-11-24-8-4-3-5-9-24/h3-6,8-10,12-13,16,20-21,26H,7,11,14-15,17-19,22H2,1-2H3,(H,31,34)
• InChIKey: CQMWBALEGOPMOT-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(2-methoxy-5-methylphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)urea (CID 24730832) is 3-(2-methoxy-5-methylphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)urea.

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

The canonical SMILES for 3-(2-methoxy-5-methylphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)urea is COc1ccc(C)cc1NC(=O)N(Cc1cccnc1)C1CCN(CCCc2ccccc2)CC1.

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

The InChIKey is CQMWBALEGOPMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-23-12-13-28(35-2)27(20-23)31-29(34)33(22-25-10-6-16-30-21-25)26-14-18-32(19-15-26)17-7-11-24-8-4-3-5-9-24/h3-6,8-10,12-13,16,20-21,26H,7,11,14-15,17-19,22H2,1-2H3,(H,31,34).

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

3-(2-methoxy-5-methylphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)urea has a molecular weight of 472.63 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxy-5-methylphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 24730832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).