3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]urea

C21H27ClN4O — CID 165119795

About 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]urea

3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]urea (PubChem CID 165119795) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]urea.

Molecular Properties

• Compound Name: 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]urea
• PubChem CID: 165119795
• Molecular Formula: C21H27ClN4O
• Molecular Weight: 386.93 g/mol
• Exact Mass: 386.19
• IUPAC Name: 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]urea
• SMILES: Cc1ccc(N2CCC[C@@H](N(C)C(=O)NCc3ccc(Cl)c(C)c3)C2)nc1
• InChI: InChI=1S/C21H27ClN4O/c1-15-6-9-20(23-12-15)26-10-4-5-18(14-26)25(3)21(27)24-13-17-7-8-19(22)16(2)11-17/h6-9,11-12,18H,4-5,10,13-14H2,1-3H3,(H,24,27)/t18-/m1/s1
• InChIKey: FCTPFRGDFQIARR-GOSISDBHSA-N
• XLogP: 4.16
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.93
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]urea?

The IUPAC name of 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]urea (CID 165119795) is 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]urea.

What is the SMILES notation for 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]urea?

The canonical SMILES for 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]urea is Cc1ccc(N2CCC[C@@H](N(C)C(=O)NCc3ccc(Cl)c(C)c3)C2)nc1.

What is the InChIKey of 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]urea?

The InChIKey is FCTPFRGDFQIARR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-15-6-9-20(23-12-15)26-10-4-5-18(14-26)25(3)21(27)24-13-17-7-8-19(22)16(2)11-17/h6-9,11-12,18H,4-5,10,13-14H2,1-3H3,(H,24,27)/t18-/m1/s1.

What are the key properties of 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]urea?

3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]urea has a molecular weight of 386.93 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]urea is sourced from PubChem (CID 165119795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).