N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine-1-carboxamide

C32H49N3O3 — CID 11642180

About N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine-1-carboxamide

N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine-1-carboxamide (PubChem CID 11642180) has the molecular formula C32H49N3O3 and a molecular weight of 523.76 g/mol. Its IUPAC name is N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine-1-carboxamide
• PubChem CID: 11642180
• Molecular Formula: C32H49N3O3
• Molecular Weight: 523.76 g/mol
• Exact Mass: 523.38
• IUPAC Name: N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine-1-carboxamide
• SMILES: CNCC(CC1CCCCC1)NC(=O)N1CCCC(C(OCCCOC)c2ccccc2C#CC2CC2)C1
• InChI: InChI=1S/C32H49N3O3/c1-33-23-29(22-26-10-4-3-5-11-26)34-32(36)35-19-8-13-28(24-35)31(38-21-9-20-37-2)30-14-7-6-12-27(30)18-17-25-15-16-25/h6-7,12,14,25-26,28-29,31,33H,3-5,8-11,13,15-16,19-24H2,1-2H3,(H,34,36)
• InChIKey: VEJFWLMHMWLJRX-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.76
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine-1-carboxamide?

The IUPAC name of N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine-1-carboxamide (CID 11642180) is N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine-1-carboxamide.

What is the SMILES notation for N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine-1-carboxamide?

The canonical SMILES for N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine-1-carboxamide is CNCC(CC1CCCCC1)NC(=O)N1CCCC(C(OCCCOC)c2ccccc2C#CC2CC2)C1.

What is the InChIKey of N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine-1-carboxamide?

The InChIKey is VEJFWLMHMWLJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N3O3/c1-33-23-29(22-26-10-4-3-5-11-26)34-32(36)35-19-8-13-28(24-35)31(38-21-9-20-37-2)30-14-7-6-12-27(30)18-17-25-15-16-25/h6-7,12,14,25-26,28-29,31,33H,3-5,8-11,13,15-16,19-24H2,1-2H3,(H,34,36).

What are the key properties of N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine-1-carboxamide?

N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine-1-carboxamide has a molecular weight of 523.76 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 11642180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).