N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclobutyl-4-methoxy-3-(3-methoxypropoxy)benzamide;hydrochloride

C28H39ClN2O4 — CID 160780822

About N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclobutyl-4-methoxy-3-(3-methoxypropoxy)benzamide;hydrochloride

N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclobutyl-4-methoxy-3-(3-methoxypropoxy)benzamide;hydrochloride (PubChem CID 160780822) has the molecular formula C28H39ClN2O4 and a molecular weight of 503.08 g/mol. Its IUPAC name is N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclobutyl-4-methoxy-3-(3-methoxypropoxy)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclobutyl-4-methoxy-3-(3-methoxypropoxy)benzamide;hydrochloride
• PubChem CID: 160780822
• Molecular Formula: C28H39ClN2O4
• Molecular Weight: 503.08 g/mol
• Exact Mass: 502.26
• IUPAC Name: N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclobutyl-4-methoxy-3-(3-methoxypropoxy)benzamide;hydrochloride
• SMILES: COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2Cc2ccccc2)C2CCC2)ccc1OC.Cl
• InChI: InChI=1S/C28H38N2O4.ClH/c1-32-14-7-15-34-27-17-22(12-13-26(27)33-2)28(31)30(25-10-6-11-25)20-24-19-29-18-23(24)16-21-8-4-3-5-9-21;/h3-5,8-9,12-13,17,23-25,29H,6-7,10-11,14-16,18-20H2,1-2H3;1H/t23-,24+;/m0./s1
• InChIKey: WUEOZGBMTGJUFO-KZDWWKKTSA-N
• XLogP: 4.61
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.08
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclobutyl-4-methoxy-3-(3-methoxypropoxy)benzamide;hydrochloride?

The IUPAC name of N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclobutyl-4-methoxy-3-(3-methoxypropoxy)benzamide;hydrochloride (CID 160780822) is N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclobutyl-4-methoxy-3-(3-methoxypropoxy)benzamide;hydrochloride.

What is the SMILES notation for N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclobutyl-4-methoxy-3-(3-methoxypropoxy)benzamide;hydrochloride?

The canonical SMILES for N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclobutyl-4-methoxy-3-(3-methoxypropoxy)benzamide;hydrochloride is COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2Cc2ccccc2)C2CCC2)ccc1OC.Cl.

What is the InChIKey of N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclobutyl-4-methoxy-3-(3-methoxypropoxy)benzamide;hydrochloride?

The InChIKey is WUEOZGBMTGJUFO-KZDWWKKTSA-N. The full InChI is InChI=1S/C28H38N2O4.ClH/c1-32-14-7-15-34-27-17-22(12-13-26(27)33-2)28(31)30(25-10-6-11-25)20-24-19-29-18-23(24)16-21-8-4-3-5-9-21;/h3-5,8-9,12-13,17,23-25,29H,6-7,10-11,14-16,18-20H2,1-2H3;1H/t23-,24+;/m0./s1.

What are the key properties of N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclobutyl-4-methoxy-3-(3-methoxypropoxy)benzamide;hydrochloride?

N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclobutyl-4-methoxy-3-(3-methoxypropoxy)benzamide;hydrochloride has a molecular weight of 503.08 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclobutyl-4-methoxy-3-(3-methoxypropoxy)benzamide;hydrochloride is sourced from PubChem (CID 160780822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).