N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]aniline

C30H37ClN2O3 — CID 11555275

About N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]aniline

N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]aniline (PubChem CID 11555275) has the molecular formula C30H37ClN2O3 and a molecular weight of 509.09 g/mol. Its IUPAC name is N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]aniline.

Molecular Properties

• Compound Name: N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]aniline
• PubChem CID: 11555275
• Molecular Formula: C30H37ClN2O3
• Molecular Weight: 509.09 g/mol
• Exact Mass: 508.25
• IUPAC Name: N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]aniline
• SMILES: COCCCOc1cc(CN(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccc(Cl)cc2)ccc1OC
• InChI: InChI=1S/C30H37ClN2O3/c1-34-15-6-16-36-30-18-24(9-14-29(30)35-2)21-33(28-12-10-27(31)11-13-28)22-26-20-32-19-25(26)17-23-7-4-3-5-8-23/h3-5,7-14,18,25-26,32H,6,15-17,19-22H2,1-2H3/t25-,26+/m1/s1
• InChIKey: WKIAMHCWMIABDD-FTJBHMTQSA-N
• XLogP: 5.85
• TPSA: 42.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.09
LogP ≤ 5	5.85
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]-4-chloro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]aniline?

The IUPAC name of N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]aniline (CID 11555275) is N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]aniline.

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

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

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

The InChIKey is WKIAMHCWMIABDD-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H37ClN2O3/c1-34-15-6-16-36-30-18-24(9-14-29(30)35-2)21-33(28-12-10-27(31)11-13-28)22-26-20-32-19-25(26)17-23-7-4-3-5-8-23/h3-5,7-14,18,25-26,32H,6,15-17,19-22H2,1-2H3/t25-,26+/m1/s1.

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

N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]aniline has a molecular weight of 509.09 g/mol, XLogP of 5.85, 13 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]-4-chloro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]aniline is sourced from PubChem (CID 11555275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).