1-[[4-[4-[(1S)-4-methoxy-1-[(2S)-2-methylpyrrolidin-1-yl]butyl]phenyl]phenyl]methyl]piperidine

C28H40N2O — CID 57328209

IUPAC1-[[4-[4-[(1S)-4-methoxy-1-[(2S)-2-methylpyrrolidin-1-yl]butyl]phenyl]phenyl]methyl]piperidine
SMILESCOCCC[C@@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@@H]1C
InChIInChI=1S/C28H40N2O/c1-23-8-6-20-30(23)28(9-7-21-31-2)27-16-14-26(15-17-27)25-12-10-24(11-13-25)22-29-18-4-3-5-19-29/h10-17,23,28H,3-9,18-22H2,1-2H3/t23-,28-/m0/s1
InChIKeyKBAMVQCVXIVXJD-FIPFOOKPSA-N
MW420.64 g/mol
LogP6.29
Rot. Bonds9

About 1-[[4-[4-[(1S)-4-methoxy-1-[(2S)-2-methylpyrrolidin-1-yl]butyl]phenyl]phenyl]methyl]piperidine

1-[[4-[4-[(1S)-4-methoxy-1-[(2S)-2-methylpyrrolidin-1-yl]butyl]phenyl]phenyl]methyl]piperidine (PubChem CID 57328209) has the molecular formula C28H40N2O and a molecular weight of 420.64 g/mol. Its IUPAC name is 1-[[4-[4-[(1S)-4-methoxy-1-[(2S)-2-methylpyrrolidin-1-yl]butyl]phenyl]phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[[4-[4-[(1S)-4-methoxy-1-[(2S)-2-methylpyrrolidin-1-yl]butyl]phenyl]phenyl]methyl]piperidine
PubChem CID57328209
Molecular FormulaC28H40N2O
Molecular Weight420.64 g/mol
Exact Mass420.31
IUPAC Name1-[[4-[4-[(1S)-4-methoxy-1-[(2S)-2-methylpyrrolidin-1-yl]butyl]phenyl]phenyl]methyl]piperidine
SMILESCOCCC[C@@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@@H]1C
InChIInChI=1S/C28H40N2O/c1-23-8-6-20-30(23)28(9-7-21-31-2)27-16-14-26(15-17-27)25-12-10-24(11-13-25)22-29-18-4-3-5-19-29/h10-17,23,28H,3-9,18-22H2,1-2H3/t23-,28-/m0/s1
InChIKeyKBAMVQCVXIVXJD-FIPFOOKPSA-N
XLogP6.29
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[[4-[4-[(1S)-4-methoxy-1-[(2S)-2-methylpyrrolidin-1-yl]butyl]phenyl]phenyl]methyl]piperidine?
The IUPAC name of 1-[[4-[4-[(1S)-4-methoxy-1-[(2S)-2-methylpyrrolidin-1-yl]butyl]phenyl]phenyl]methyl]piperidine (CID 57328209) is 1-[[4-[4-[(1S)-4-methoxy-1-[(2S)-2-methylpyrrolidin-1-yl]butyl]phenyl]phenyl]methyl]piperidine.
What is the SMILES notation for 1-[[4-[4-[(1S)-4-methoxy-1-[(2S)-2-methylpyrrolidin-1-yl]butyl]phenyl]phenyl]methyl]piperidine?
The canonical SMILES for 1-[[4-[4-[(1S)-4-methoxy-1-[(2S)-2-methylpyrrolidin-1-yl]butyl]phenyl]phenyl]methyl]piperidine is COCCC[C@@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@@H]1C.
What is the InChIKey of 1-[[4-[4-[(1S)-4-methoxy-1-[(2S)-2-methylpyrrolidin-1-yl]butyl]phenyl]phenyl]methyl]piperidine?
The InChIKey is KBAMVQCVXIVXJD-FIPFOOKPSA-N. The full InChI is InChI=1S/C28H40N2O/c1-23-8-6-20-30(23)28(9-7-21-31-2)27-16-14-26(15-17-27)25-12-10-24(11-13-25)22-29-18-4-3-5-19-29/h10-17,23,28H,3-9,18-22H2,1-2H3/t23-,28-/m0/s1.
What are the key properties of 1-[[4-[4-[(1S)-4-methoxy-1-[(2S)-2-methylpyrrolidin-1-yl]butyl]phenyl]phenyl]methyl]piperidine?
1-[[4-[4-[(1S)-4-methoxy-1-[(2S)-2-methylpyrrolidin-1-yl]butyl]phenyl]phenyl]methyl]piperidine has a molecular weight of 420.64 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[(1S)-4-methoxy-1-[(2S)-2-methylpyrrolidin-1-yl]butyl]phenyl]phenyl]methyl]piperidine is sourced from PubChem (CID 57328209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).