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

C24H31ClN2O4 — CID 25299037

IUPAC3-[(3R)-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cc(Cl)ccc3O)C2)c(OC)c1
InChIInChI=1S/C24H31ClN2O4/c1-30-21-8-6-18(23(13-21)31-2)14-26-24(29)10-5-17-4-3-11-27(15-17)16-19-12-20(25)7-9-22(19)28/h6-9,12-13,17,28H,3-5,10-11,14-16H2,1-2H3,(H,26,29)/t17-/m1/s1
InChIKeyAOPSPADCEICVIV-QGZVFWFLSA-N
MW446.98 g/mol
LogP4.37
Rot. Bonds9

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

3-[(3R)-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 25299037) has the molecular formula C24H31ClN2O4 and a molecular weight of 446.98 g/mol. Its IUPAC name is 3-[(3R)-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3R)-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
PubChem CID25299037
Molecular FormulaC24H31ClN2O4
Molecular Weight446.98 g/mol
Exact Mass446.20
IUPAC Name3-[(3R)-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cc(Cl)ccc3O)C2)c(OC)c1
InChIInChI=1S/C24H31ClN2O4/c1-30-21-8-6-18(23(13-21)31-2)14-26-24(29)10-5-17-4-3-11-27(15-17)16-19-12-20(25)7-9-22(19)28/h6-9,12-13,17,28H,3-5,10-11,14-16H2,1-2H3,(H,26,29)/t17-/m1/s1
InChIKeyAOPSPADCEICVIV-QGZVFWFLSA-N
XLogP4.37
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 26326111
N-[(2,4-dimethoxyphenyl)methyl]-3-[1-[(2-hydroxyphenyl)methyl]piperidin-3-yl]propanamide
CID 45211158
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 42343520
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 25302311
3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 45211190
3-[(3S)-1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 25280715
3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 45183538
3-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 42361420
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide
CID 26336124
N-[(2,4-dimethoxyphenyl)methyl]-3-[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 45235401
N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-indol-3-ylmethyl)piperidin-3-yl]propanamide
CID 45218347
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]propanamide
CID 42214664

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[(3R)-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide (CID 25299037) is 3-[(3R)-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(3R)-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[(3R)-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cc(Cl)ccc3O)C2)c(OC)c1.
What is the InChIKey of 3-[(3R)-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is AOPSPADCEICVIV-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H31ClN2O4/c1-30-21-8-6-18(23(13-21)31-2)14-26-24(29)10-5-17-4-3-11-27(15-17)16-19-12-20(25)7-9-22(19)28/h6-9,12-13,17,28H,3-5,10-11,14-16H2,1-2H3,(H,26,29)/t17-/m1/s1.
What are the key properties of 3-[(3R)-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
3-[(3R)-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 446.98 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 25299037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).