1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea

C25H31N5O2 — CID 121471245

About 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea (PubChem CID 121471245) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea
• PubChem CID: 121471245
• Molecular Formula: C25H31N5O2
• Molecular Weight: 433.56 g/mol
• Exact Mass: 433.25
• IUPAC Name: 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea
• SMILES: COc1ccc(C[C@@H](NC(=O)NC2CCN(C3CC3)CC2)c2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C25H31N5O2/c1-32-20-10-6-17(7-11-20)16-23(24-27-21-4-2-3-5-22(21)28-24)29-25(31)26-18-12-14-30(15-13-18)19-8-9-19/h2-7,10-11,18-19,23H,8-9,12-16H2,1H3,(H,27,28)(H2,26,29,31)/t23-/m1/s1
• InChIKey: IAFQAEWSBQICRS-HSZRJFAPSA-N
• XLogP: 3.78
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.56
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea?

The IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea (CID 121471245) is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea.

What is the SMILES notation for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea?

The canonical SMILES for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea is COc1ccc(C[C@@H](NC(=O)NC2CCN(C3CC3)CC2)c2nc3ccccc3[nH]2)cc1.

What is the InChIKey of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea?

The InChIKey is IAFQAEWSBQICRS-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-32-20-10-6-17(7-11-20)16-23(24-27-21-4-2-3-5-22(21)28-24)29-25(31)26-18-12-14-30(15-13-18)19-8-9-19/h2-7,10-11,18-19,23H,8-9,12-16H2,1H3,(H,27,28)(H2,26,29,31)/t23-/m1/s1.

What are the key properties of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea?

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea has a molecular weight of 433.56 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea is sourced from PubChem (CID 121471245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).