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 |
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| PubChem CID | 11555275 |
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| Molecular Formula | C30H37ClN2O3 |
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| Molecular Weight | 509.09 g/mol |
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| Exact Mass | 508.25 |
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| IUPAC Name | N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]aniline |
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| SMILES | COCCCOc1cc(CN(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccc(Cl)cc2)ccc1OC |
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| 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 |
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| InChIKey | WKIAMHCWMIABDD-FTJBHMTQSA-N |
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| XLogP | 5.85 |
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| TPSA | 42.96 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).