3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methyl-1-[(1S,2R)-2-methylcyclohexyl]urea

C21H26ClN3O2 — CID 97023380

About 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methyl-1-[(1S,2R)-2-methylcyclohexyl]urea

3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methyl-1-[(1S,2R)-2-methylcyclohexyl]urea (PubChem CID 97023380) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methyl-1-[(1S,2R)-2-methylcyclohexyl]urea.

Molecular Properties

• Compound Name: 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methyl-1-[(1S,2R)-2-methylcyclohexyl]urea
• PubChem CID: 97023380
• Molecular Formula: C21H26ClN3O2
• Molecular Weight: 387.91 g/mol
• Exact Mass: 387.17
• IUPAC Name: 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methyl-1-[(1S,2R)-2-methylcyclohexyl]urea
• SMILES: C[C@@H]1CCCC[C@@H]1N(C)C(=O)Nc1ccc(OCc2ccccn2)c(Cl)c1
• InChI: InChI=1S/C21H26ClN3O2/c1-15-7-3-4-9-19(15)25(2)21(26)24-16-10-11-20(18(22)13-16)27-14-17-8-5-6-12-23-17/h5-6,8,10-13,15,19H,3-4,7,9,14H2,1-2H3,(H,24,26)/t15-,19+/m1/s1
• InChIKey: LGFWWUMWEFVUKA-BEFAXECRSA-N
• XLogP: 5.36
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.91
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methyl-1-[(1S,2R)-2-methylcyclohexyl]urea?

The IUPAC name of 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methyl-1-[(1S,2R)-2-methylcyclohexyl]urea (CID 97023380) is 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methyl-1-[(1S,2R)-2-methylcyclohexyl]urea.

What is the SMILES notation for 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methyl-1-[(1S,2R)-2-methylcyclohexyl]urea?

The canonical SMILES for 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methyl-1-[(1S,2R)-2-methylcyclohexyl]urea is C[C@@H]1CCCC[C@@H]1N(C)C(=O)Nc1ccc(OCc2ccccn2)c(Cl)c1.

What is the InChIKey of 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methyl-1-[(1S,2R)-2-methylcyclohexyl]urea?

The InChIKey is LGFWWUMWEFVUKA-BEFAXECRSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-15-7-3-4-9-19(15)25(2)21(26)24-16-10-11-20(18(22)13-16)27-14-17-8-5-6-12-23-17/h5-6,8,10-13,15,19H,3-4,7,9,14H2,1-2H3,(H,24,26)/t15-,19+/m1/s1.

What are the key properties of 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methyl-1-[(1S,2R)-2-methylcyclohexyl]urea?

3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methyl-1-[(1S,2R)-2-methylcyclohexyl]urea has a molecular weight of 387.91 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methyl-1-[(1S,2R)-2-methylcyclohexyl]urea is sourced from PubChem (CID 97023380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).