(5S)-1-[3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenoxy]propyl]-3,5-dimethylpiperidine

C20H30N2O — CID 69108440

IUPAC(5S)-1-[3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenoxy]propyl]-3,5-dimethylpiperidine
SMILESCC1C[C@H](C)CN(CCCOc2ccc(C3=NCCC3)cc2)C1
InChIInChI=1S/C20H30N2O/c1-16-13-17(2)15-22(14-16)11-4-12-23-19-8-6-18(7-9-19)20-5-3-10-21-20/h6-9,16-17H,3-5,10-15H2,1-2H3/t16-,17?/m0/s1
InChIKeyTXAZNXFBKASBOP-BHWOMJMDSA-N
MW314.47 g/mol
LogP4.02
Rot. Bonds6

About (5S)-1-[3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenoxy]propyl]-3,5-dimethylpiperidine

(5S)-1-[3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenoxy]propyl]-3,5-dimethylpiperidine (PubChem CID 69108440) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is (5S)-1-[3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenoxy]propyl]-3,5-dimethylpiperidine.

Molecular Properties

Compound Name(5S)-1-[3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenoxy]propyl]-3,5-dimethylpiperidine
PubChem CID69108440
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name(5S)-1-[3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenoxy]propyl]-3,5-dimethylpiperidine
SMILESCC1C[C@H](C)CN(CCCOc2ccc(C3=NCCC3)cc2)C1
InChIInChI=1S/C20H30N2O/c1-16-13-17(2)15-22(14-16)11-4-12-23-19-8-6-18(7-9-19)20-5-3-10-21-20/h6-9,16-17H,3-5,10-15H2,1-2H3/t16-,17?/m0/s1
InChIKeyTXAZNXFBKASBOP-BHWOMJMDSA-N
XLogP4.02
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.02
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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Related Compounds

(3R,5R)-3,5-dimethyl-1-[3-[4-(2,3,4,5-tetrahydropyridin-6-yl)phenoxy]propyl]piperidine;oxalic acid
CID 162312541
(3S,5S)-3,5-dimethyl-1-[3-[4-(4-methylphenyl)phenoxy]propyl]piperidine
CID 11979093
3,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]piperidine
CID 23150265
6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3,4,5-tetrahydropyridine
CID 11978855
(3S,5S)-1-[3-(4-ethoxyphenoxy)propyl]-3,5-dimethylpiperidine
CID 2184451
oxalic acid;6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3,4,5-tetrahydropyridine
CID 23150757
3,5-dimethyl-1-[3-(4-prop-1-en-2-ylphenoxy)propyl]piperidine
CID 23150286
methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate
CID 23150262
1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone
CID 7380050
(3R)-3-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 2181992
1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone
CID 7380342
6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-propan-2-yl-4,5-dihydro-3H-pyridazine
CID 141200350

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenoxy]propyl]-3,5-dimethylpiperidine?
The IUPAC name of (5S)-1-[3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenoxy]propyl]-3,5-dimethylpiperidine (CID 69108440) is (5S)-1-[3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenoxy]propyl]-3,5-dimethylpiperidine.
What is the SMILES notation for (5S)-1-[3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenoxy]propyl]-3,5-dimethylpiperidine?
The canonical SMILES for (5S)-1-[3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenoxy]propyl]-3,5-dimethylpiperidine is CC1C[C@H](C)CN(CCCOc2ccc(C3=NCCC3)cc2)C1.
What is the InChIKey of (5S)-1-[3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenoxy]propyl]-3,5-dimethylpiperidine?
The InChIKey is TXAZNXFBKASBOP-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H30N2O/c1-16-13-17(2)15-22(14-16)11-4-12-23-19-8-6-18(7-9-19)20-5-3-10-21-20/h6-9,16-17H,3-5,10-15H2,1-2H3/t16-,17?/m0/s1.
What are the key properties of (5S)-1-[3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenoxy]propyl]-3,5-dimethylpiperidine?
(5S)-1-[3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenoxy]propyl]-3,5-dimethylpiperidine has a molecular weight of 314.47 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenoxy]propyl]-3,5-dimethylpiperidine is sourced from PubChem (CID 69108440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).