(3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol

C20H32N2O2 — CID 99935983

IUPAC(3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol
SMILESCC[C@]1(O)CCCN(Cc2ccc(OC)c(CN3CCCC3)c2)C1
InChIInChI=1S/C20H32N2O2/c1-3-20(23)9-6-12-22(16-20)14-17-7-8-19(24-2)18(13-17)15-21-10-4-5-11-21/h7-8,13,23H,3-6,9-12,14-16H2,1-2H3/t20-/m0/s1
InChIKeyTYDBIMKCHZQPHE-FQEVSTJZSA-N
MW332.49 g/mol
LogP3.03
Rot. Bonds6

About (3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol

(3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol (PubChem CID 99935983) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol
PubChem CID99935983
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name(3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol
SMILESCC[C@]1(O)CCCN(Cc2ccc(OC)c(CN3CCCC3)c2)C1
InChIInChI=1S/C20H32N2O2/c1-3-20(23)9-6-12-22(16-20)14-17-7-8-19(24-2)18(13-17)15-21-10-4-5-11-21/h7-8,13,23H,3-6,9-12,14-16H2,1-2H3/t20-/m0/s1
InChIKeyTYDBIMKCHZQPHE-FQEVSTJZSA-N
XLogP3.03
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol with MolForge

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Related Compounds

[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 46785371
1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(3-methylphenyl)piperidin-4-ol
CID 46955110
[3-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-4-methoxyphenyl]methanol
CID 63159605
4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
CID 56909684
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-3-methylpiperidin-3-ol
CID 106785727
1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol
CID 107403894
1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(pyrazol-1-ylmethyl)piperidine
CID 77083125
5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol
CID 82981011
1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane
CID 65282649
1-[3-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-4-methoxyphenyl]-N-methylmethanamine
CID 63160456
[5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 65338758
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
CID 64871718

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol?
The IUPAC name of (3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol (CID 99935983) is (3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol.
What is the SMILES notation for (3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol?
The canonical SMILES for (3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol is CC[C@]1(O)CCCN(Cc2ccc(OC)c(CN3CCCC3)c2)C1.
What is the InChIKey of (3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol?
The InChIKey is TYDBIMKCHZQPHE-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-3-20(23)9-6-12-22(16-20)14-17-7-8-19(24-2)18(13-17)15-21-10-4-5-11-21/h7-8,13,23H,3-6,9-12,14-16H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol?
(3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol has a molecular weight of 332.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol is sourced from PubChem (CID 99935983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).