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

C22H34ClN3O2 — CID 42526692

IUPAC3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide
SMILESCCN1CCC[C@@H]1CNC(=O)CCC1CCN(Cc2cc(Cl)ccc2O)CC1
InChIInChI=1S/C22H34ClN3O2/c1-2-26-11-3-4-20(26)15-24-22(28)8-5-17-9-12-25(13-10-17)16-18-14-19(23)6-7-21(18)27/h6-7,14,17,20,27H,2-5,8-13,15-16H2,1H3,(H,24,28)/t20-/m1/s1
InChIKeyXAWXLYBIUBJQSI-HXUWFJFHSA-N
MW407.99 g/mol
LogP3.64
Rot. Bonds8

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

3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide (PubChem CID 42526692) has the molecular formula C22H34ClN3O2 and a molecular weight of 407.99 g/mol. Its IUPAC name is 3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide
PubChem CID42526692
Molecular FormulaC22H34ClN3O2
Molecular Weight407.99 g/mol
Exact Mass407.23
IUPAC Name3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide
SMILESCCN1CCC[C@@H]1CNC(=O)CCC1CCN(Cc2cc(Cl)ccc2O)CC1
InChIInChI=1S/C22H34ClN3O2/c1-2-26-11-3-4-20(26)15-24-22(28)8-5-17-9-12-25(13-10-17)16-18-14-19(23)6-7-21(18)27/h6-7,14,17,20,27H,2-5,8-13,15-16H2,1H3,(H,24,28)/t20-/m1/s1
InChIKeyXAWXLYBIUBJQSI-HXUWFJFHSA-N
XLogP3.64
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 53.64
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-[(4-chlorophenyl)methyl]piperidin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide
CID 25381201
3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 42557122
3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
CID 45171992
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]propanamide
CID 42117284
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(4-oxo-1H-quinolin-2-yl)methyl]piperidin-4-yl]propanamide
CID 26394365
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-4-yl]propanamide
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N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]propanamide
CID 45219288
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]propanamide
CID 45215619
3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
CID 72886773
4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol
CID 82982483
methyl 4-[4-[3-[(1-ethylpyrrolidin-2-yl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate
CID 45252540
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzamide
CID 47136529

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide?
The IUPAC name of 3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide (CID 42526692) is 3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide.
What is the SMILES notation for 3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide?
The canonical SMILES for 3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide is CCN1CCC[C@@H]1CNC(=O)CCC1CCN(Cc2cc(Cl)ccc2O)CC1.
What is the InChIKey of 3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide?
The InChIKey is XAWXLYBIUBJQSI-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H34ClN3O2/c1-2-26-11-3-4-20(26)15-24-22(28)8-5-17-9-12-25(13-10-17)16-18-14-19(23)6-7-21(18)27/h6-7,14,17,20,27H,2-5,8-13,15-16H2,1H3,(H,24,28)/t20-/m1/s1.
What are the key properties of 3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide?
3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide has a molecular weight of 407.99 g/mol, XLogP of 3.64, 8 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)-1-ethylpyrrolidin-2-yl]methyl]propanamide is sourced from PubChem (CID 42526692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).