2-[(3-chlorophenyl)methylamino]-N-(2-piperidin-1-ylethyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide

C25H31ClN4O2 — CID 24811309

About 2-[(3-chlorophenyl)methylamino]-N-(2-piperidin-1-ylethyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide

2-[(3-chlorophenyl)methylamino]-N-(2-piperidin-1-ylethyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide (PubChem CID 24811309) has the molecular formula C25H31ClN4O2 and a molecular weight of 455.00 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylamino]-N-(2-piperidin-1-ylethyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methylamino]-N-(2-piperidin-1-ylethyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
• PubChem CID: 24811309
• Molecular Formula: C25H31ClN4O2
• Molecular Weight: 455.00 g/mol
• Exact Mass: 454.21
• IUPAC Name: 2-[(3-chlorophenyl)methylamino]-N-(2-piperidin-1-ylethyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
• SMILES: CC(C)N(CCN1CCCCC1)C(=O)c1ccc2oc(NCc3cccc(Cl)c3)nc2c1
• InChI: InChI=1S/C25H31ClN4O2/c1-18(2)30(14-13-29-11-4-3-5-12-29)24(31)20-9-10-23-22(16-20)28-25(32-23)27-17-19-7-6-8-21(26)15-19/h6-10,15-16,18H,3-5,11-14,17H2,1-2H3,(H,27,28)
• InChIKey: CTZGKJXRKRPKIP-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.00
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylamino]-N-(2-piperidin-1-ylethyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide?

The IUPAC name of 2-[(3-chlorophenyl)methylamino]-N-(2-piperidin-1-ylethyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide (CID 24811309) is 2-[(3-chlorophenyl)methylamino]-N-(2-piperidin-1-ylethyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide.

What is the SMILES notation for 2-[(3-chlorophenyl)methylamino]-N-(2-piperidin-1-ylethyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide?

The canonical SMILES for 2-[(3-chlorophenyl)methylamino]-N-(2-piperidin-1-ylethyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide is CC(C)N(CCN1CCCCC1)C(=O)c1ccc2oc(NCc3cccc(Cl)c3)nc2c1.

What is the InChIKey of 2-[(3-chlorophenyl)methylamino]-N-(2-piperidin-1-ylethyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide?

The InChIKey is CTZGKJXRKRPKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O2/c1-18(2)30(14-13-29-11-4-3-5-12-29)24(31)20-9-10-23-22(16-20)28-25(32-23)27-17-19-7-6-8-21(26)15-19/h6-10,15-16,18H,3-5,11-14,17H2,1-2H3,(H,27,28).

What are the key properties of 2-[(3-chlorophenyl)methylamino]-N-(2-piperidin-1-ylethyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide?

2-[(3-chlorophenyl)methylamino]-N-(2-piperidin-1-ylethyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide has a molecular weight of 455.00 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methylamino]-N-(2-piperidin-1-ylethyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 24811309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).