N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-chlorophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide

C30H35ClN2O4 — CID 71602059

About N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-chlorophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide

N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-chlorophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide (PubChem CID 71602059) has the molecular formula C30H35ClN2O4 and a molecular weight of 523.07 g/mol. Its IUPAC name is N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-chlorophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide.

Molecular Properties

• Compound Name: N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-chlorophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide
• PubChem CID: 71602059
• Molecular Formula: C30H35ClN2O4
• Molecular Weight: 523.07 g/mol
• Exact Mass: 522.23
• IUPAC Name: N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-chlorophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccc(Cl)cc2)ccc1OC
• InChI: InChI=1S/C30H35ClN2O4/c1-35-15-6-16-37-29-18-23(9-14-28(29)36-2)30(34)33(27-12-10-26(31)11-13-27)21-25-20-32-19-24(25)17-22-7-4-3-5-8-22/h3-5,7-14,18,24-25,32H,6,15-17,19-21H2,1-2H3/t24-,25+/m1/s1
• InChIKey: YVMRZYPIAAUZMZ-RPBOFIJWSA-N
• XLogP: 5.49
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.07
LogP ≤ 5	5.49
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-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-chlorophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide?

The IUPAC name of N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-chlorophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide (CID 71602059) is N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-chlorophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide.

What is the SMILES notation for N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-chlorophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide?

The canonical SMILES for N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-chlorophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccc(Cl)cc2)ccc1OC.

What is the InChIKey of N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-chlorophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide?

The InChIKey is YVMRZYPIAAUZMZ-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H35ClN2O4/c1-35-15-6-16-37-29-18-23(9-14-28(29)36-2)30(34)33(27-12-10-26(31)11-13-27)21-25-20-32-19-24(25)17-22-7-4-3-5-8-22/h3-5,7-14,18,24-25,32H,6,15-17,19-21H2,1-2H3/t24-,25+/m1/s1.

What are the key properties of N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-chlorophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide?

N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-chlorophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide has a molecular weight of 523.07 g/mol, XLogP of 5.49, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-chlorophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide is sourced from PubChem (CID 71602059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).