3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide

C20H29ClN2O3 — CID 42557122

IUPAC3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
SMILESO=C(CCC1CCN(Cc2cc(Cl)ccc2O)CC1)NC[C@H]1CCCO1
InChIInChI=1S/C20H29ClN2O3/c21-17-4-5-19(24)16(12-17)14-23-9-7-15(8-10-23)3-6-20(25)22-13-18-2-1-11-26-18/h4-5,12,15,18,24H,1-3,6-11,13-14H2,(H,22,25)/t18-/m1/s1
InChIKeyIXQXIWXTARJMEQ-GOSISDBHSA-N
MW380.92 g/mol
LogP3.33
Rot. Bonds7

About 3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide

3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide (PubChem CID 42557122) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is 3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
PubChem CID42557122
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Name3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
SMILESO=C(CCC1CCN(Cc2cc(Cl)ccc2O)CC1)NC[C@H]1CCCO1
InChIInChI=1S/C20H29ClN2O3/c21-17-4-5-19(24)16(12-17)14-23-9-7-15(8-10-23)3-6-20(25)22-13-18-2-1-11-26-18/h4-5,12,15,18,24H,1-3,6-11,13-14H2,(H,22,25)/t18-/m1/s1
InChIKeyIXQXIWXTARJMEQ-GOSISDBHSA-N
XLogP3.33
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 42381634
3-[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 97277962
3-[1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 42567316
3-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 25460400
3-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 45224572
1-[(4-chloro-2-fluorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 100684521
3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 45229016
N-[[(2R)-oxolan-2-yl]methyl]-3-[1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]propanamide
CID 95208034
3-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 26406304
3-[1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 26396266
3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 25383579
N-(oxolan-2-ylmethyl)-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]propanamide
CID 45241975

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The IUPAC name of 3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide (CID 42557122) is 3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide.
What is the SMILES notation for 3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The canonical SMILES for 3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide is O=C(CCC1CCN(Cc2cc(Cl)ccc2O)CC1)NC[C@H]1CCCO1.
What is the InChIKey of 3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The InChIKey is IXQXIWXTARJMEQ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H29ClN2O3/c21-17-4-5-19(24)16(12-17)14-23-9-7-15(8-10-23)3-6-20(25)22-13-18-2-1-11-26-18/h4-5,12,15,18,24H,1-3,6-11,13-14H2,(H,22,25)/t18-/m1/s1.
What are the key properties of 3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide has a molecular weight of 380.92 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 42557122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).