1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3R)-1-propylpiperidin-3-yl]methyl]urea

C19H28ClN5O — CID 126432629

About 1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3R)-1-propylpiperidin-3-yl]methyl]urea

1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3R)-1-propylpiperidin-3-yl]methyl]urea (PubChem CID 126432629) has the molecular formula C19H28ClN5O and a molecular weight of 377.92 g/mol. Its IUPAC name is 1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3R)-1-propylpiperidin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3R)-1-propylpiperidin-3-yl]methyl]urea
• PubChem CID: 126432629
• Molecular Formula: C19H28ClN5O
• Molecular Weight: 377.92 g/mol
• Exact Mass: 377.20
• IUPAC Name: 1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3R)-1-propylpiperidin-3-yl]methyl]urea
• SMILES: CCCN1CCC[C@H](CNC(=O)N(C)Cc2nc3ccc(Cl)cc3[nH]2)C1
• InChI: InChI=1S/C19H28ClN5O/c1-3-8-25-9-4-5-14(12-25)11-21-19(26)24(2)13-18-22-16-7-6-15(20)10-17(16)23-18/h6-7,10,14H,3-5,8-9,11-13H2,1-2H3,(H,21,26)(H,22,23)/t14-/m1/s1
• InChIKey: STTWSPALPAESGN-CQSZACIVSA-N
• XLogP: 3.48
• TPSA: 64.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.92
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3R)-1-propylpiperidin-3-yl]methyl]urea?

The IUPAC name of 1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3R)-1-propylpiperidin-3-yl]methyl]urea (CID 126432629) is 1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3R)-1-propylpiperidin-3-yl]methyl]urea.

What is the SMILES notation for 1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3R)-1-propylpiperidin-3-yl]methyl]urea?

The canonical SMILES for 1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3R)-1-propylpiperidin-3-yl]methyl]urea is CCCN1CCC[C@H](CNC(=O)N(C)Cc2nc3ccc(Cl)cc3[nH]2)C1.

What is the InChIKey of 1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3R)-1-propylpiperidin-3-yl]methyl]urea?

The InChIKey is STTWSPALPAESGN-CQSZACIVSA-N. The full InChI is InChI=1S/C19H28ClN5O/c1-3-8-25-9-4-5-14(12-25)11-21-19(26)24(2)13-18-22-16-7-6-15(20)10-17(16)23-18/h6-7,10,14H,3-5,8-9,11-13H2,1-2H3,(H,21,26)(H,22,23)/t14-/m1/s1.

What are the key properties of 1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3R)-1-propylpiperidin-3-yl]methyl]urea?

1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3R)-1-propylpiperidin-3-yl]methyl]urea has a molecular weight of 377.92 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3R)-1-propylpiperidin-3-yl]methyl]urea is sourced from PubChem (CID 126432629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).