ethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide

C32H42Cl3N5O4 — CID 67840942

About ethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide

ethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide (PubChem CID 67840942) has the molecular formula C32H42Cl3N5O4 and a molecular weight of 667.08 g/mol. Its IUPAC name is ethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide.

Molecular Properties

• Compound Name: ethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
• PubChem CID: 67840942
• Molecular Formula: C32H42Cl3N5O4
• Molecular Weight: 667.08 g/mol
• Exact Mass: 665.23
• IUPAC Name: ethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
• SMILES: CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.CCOC(=O)C1(c2ccccc2)CCN(CCCN)CC1
• InChI: InChI=1S/C17H26N2O2.C15H16Cl3N3O2/c1-2-21-16(20)17(15-7-4-3-5-8-15)9-13-19(14-10-17)12-6-11-18;1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3-5,7-8H,2,6,9-14,18H2,1H3;3,5,8-10H,2,4,6-7H2,1H3
• InChIKey: DIIKWHDVFMWPGM-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 102.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.08
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?

The IUPAC name of ethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide (CID 67840942) is ethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide.

What is the SMILES notation for ethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?

The canonical SMILES for ethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide is CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.CCOC(=O)C1(c2ccccc2)CCN(CCCN)CC1.

What is the InChIKey of ethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?

The InChIKey is DIIKWHDVFMWPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.C15H16Cl3N3O2/c1-2-21-16(20)17(15-7-4-3-5-8-15)9-13-19(14-10-17)12-6-11-18;1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3-5,7-8H,2,6,9-14,18H2,1H3;3,5,8-10H,2,4,6-7H2,1H3.

What are the key properties of ethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?

ethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide has a molecular weight of 667.08 g/mol, XLogP of 6.53, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide is sourced from PubChem (CID 67840942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).