[(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride

C32H48ClN3O6 — CID 158273808

About [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride

[(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride (PubChem CID 158273808) has the molecular formula C32H48ClN3O6 and a molecular weight of 606.20 g/mol. Its IUPAC name is [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride.

Molecular Properties

• Compound Name: [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride
• PubChem CID: 158273808
• Molecular Formula: C32H48ClN3O6
• Molecular Weight: 606.20 g/mol
• Exact Mass: 605.32
• IUPAC Name: [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride
• SMILES: CCN(CCc1ccccc1)C(=O)OC[C@@H]1CNCC(N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)C1.Cl
• InChI: InChI=1S/C32H47N3O6.ClH/c1-6-34(16-15-25-11-8-7-9-12-25)32(37)41-23-26-19-28(22-33-21-26)35(24(2)3)31(36)27-13-14-29(39-5)30(20-27)40-18-10-17-38-4;/h7-9,11-14,20,24,26,28,33H,6,10,15-19,21-23H2,1-5H3;1H/t26-,28?;/m0./s1
• InChIKey: XTKRQDYRTYOIGN-JIPBPXDQSA-N
• XLogP: 5.06
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.20
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride?

The IUPAC name of [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride (CID 158273808) is [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride.

What is the SMILES notation for [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride?

The canonical SMILES for [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride is CCN(CCc1ccccc1)C(=O)OC[C@@H]1CNCC(N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)C1.Cl.

What is the InChIKey of [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride?

The InChIKey is XTKRQDYRTYOIGN-JIPBPXDQSA-N. The full InChI is InChI=1S/C32H47N3O6.ClH/c1-6-34(16-15-25-11-8-7-9-12-25)32(37)41-23-26-19-28(22-33-21-26)35(24(2)3)31(36)27-13-14-29(39-5)30(20-27)40-18-10-17-38-4;/h7-9,11-14,20,24,26,28,33H,6,10,15-19,21-23H2,1-5H3;1H/t26-,28?;/m0./s1.

What are the key properties of [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride?

[(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride has a molecular weight of 606.20 g/mol, XLogP of 5.06, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride is sourced from PubChem (CID 158273808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).