[4-[(4-chloro-2-methylphenyl)methyl]piperidin-1-yl]-(6-hydroxy-6-methyl-2,5-diazaspiro[3.4]octan-2-yl)methanone

C21H30ClN3O2 — CID 137468309

IUPAC[4-[(4-chloro-2-methylphenyl)methyl]piperidin-1-yl]-(6-hydroxy-6-methyl-2,5-diazaspiro[3.4]octan-2-yl)methanone
SMILESCc1cc(Cl)ccc1CC1CCN(C(=O)N2CC3(CCC(C)(O)N3)C2)CC1
InChIInChI=1S/C21H30ClN3O2/c1-15-11-18(22)4-3-17(15)12-16-5-9-24(10-6-16)19(26)25-13-21(14-25)8-7-20(2,27)23-21/h3-4,11,16,23,27H,5-10,12-14H2,1-2H3
InChIKeyXNUVJIKNDOMEHP-UHFFFAOYSA-N
MW391.94 g/mol
LogP3.17
Rot. Bonds2

About [4-[(4-chloro-2-methylphenyl)methyl]piperidin-1-yl]-(6-hydroxy-6-methyl-2,5-diazaspiro[3.4]octan-2-yl)methanone

[4-[(4-chloro-2-methylphenyl)methyl]piperidin-1-yl]-(6-hydroxy-6-methyl-2,5-diazaspiro[3.4]octan-2-yl)methanone (PubChem CID 137468309) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is [4-[(4-chloro-2-methylphenyl)methyl]piperidin-1-yl]-(6-hydroxy-6-methyl-2,5-diazaspiro[3.4]octan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(4-chloro-2-methylphenyl)methyl]piperidin-1-yl]-(6-hydroxy-6-methyl-2,5-diazaspiro[3.4]octan-2-yl)methanone
PubChem CID137468309
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name[4-[(4-chloro-2-methylphenyl)methyl]piperidin-1-yl]-(6-hydroxy-6-methyl-2,5-diazaspiro[3.4]octan-2-yl)methanone
SMILESCc1cc(Cl)ccc1CC1CCN(C(=O)N2CC3(CCC(C)(O)N3)C2)CC1
InChIInChI=1S/C21H30ClN3O2/c1-15-11-18(22)4-3-17(15)12-16-5-9-24(10-6-16)19(26)25-13-21(14-25)8-7-20(2,27)23-21/h3-4,11,16,23,27H,5-10,12-14H2,1-2H3
InChIKeyXNUVJIKNDOMEHP-UHFFFAOYSA-N
XLogP3.17
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [4-[(4-chloro-2-methylphenyl)methyl]piperidin-1-yl]-(6-hydroxy-6-methyl-2,5-diazaspiro[3.4]octan-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-chloro-2-methylphenyl)methyl]pyrrolidine
CID 83688595
3-methyl-4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoic acid
CID 137455971
2-(4-chloro-2-methylphenyl)-1-piperazin-1-ylethanone
CID 82511847
2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-4-yl]-N-methylacetamide
CID 91648633
N-[(4-chloro-2-methylphenyl)methyl]-1-cyclopropylmethanamine
CID 104853922
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,4-dichlorophenyl)ethanone
CID 120818845
[4-[(4-chloro-2-methylphenyl)methylamino]piperidin-1-yl]-pyridin-4-ylmethanone
CID 91660684
(5-chloro-2-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 82884011
2-(4-chloro-2-methylphenyl)-1-morpholin-4-ylethanone
CID 67968225
(4-aminopiperidin-1-yl)-(4-chloro-2-methylphenyl)methanone
CID 114028051
2-[(4-chloro-2-methylphenyl)methylamino]-N-cyclopropylacetamide
CID 113461466
[4-[(4-fluoro-3-methylphenyl)methyl]piperidin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
CID 170373442

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-2-methylphenyl)methyl]piperidin-1-yl]-(6-hydroxy-6-methyl-2,5-diazaspiro[3.4]octan-2-yl)methanone?
The IUPAC name of [4-[(4-chloro-2-methylphenyl)methyl]piperidin-1-yl]-(6-hydroxy-6-methyl-2,5-diazaspiro[3.4]octan-2-yl)methanone (CID 137468309) is [4-[(4-chloro-2-methylphenyl)methyl]piperidin-1-yl]-(6-hydroxy-6-methyl-2,5-diazaspiro[3.4]octan-2-yl)methanone.
What is the SMILES notation for [4-[(4-chloro-2-methylphenyl)methyl]piperidin-1-yl]-(6-hydroxy-6-methyl-2,5-diazaspiro[3.4]octan-2-yl)methanone?
The canonical SMILES for [4-[(4-chloro-2-methylphenyl)methyl]piperidin-1-yl]-(6-hydroxy-6-methyl-2,5-diazaspiro[3.4]octan-2-yl)methanone is Cc1cc(Cl)ccc1CC1CCN(C(=O)N2CC3(CCC(C)(O)N3)C2)CC1.
What is the InChIKey of [4-[(4-chloro-2-methylphenyl)methyl]piperidin-1-yl]-(6-hydroxy-6-methyl-2,5-diazaspiro[3.4]octan-2-yl)methanone?
The InChIKey is XNUVJIKNDOMEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O2/c1-15-11-18(22)4-3-17(15)12-16-5-9-24(10-6-16)19(26)25-13-21(14-25)8-7-20(2,27)23-21/h3-4,11,16,23,27H,5-10,12-14H2,1-2H3.
What are the key properties of [4-[(4-chloro-2-methylphenyl)methyl]piperidin-1-yl]-(6-hydroxy-6-methyl-2,5-diazaspiro[3.4]octan-2-yl)methanone?
[4-[(4-chloro-2-methylphenyl)methyl]piperidin-1-yl]-(6-hydroxy-6-methyl-2,5-diazaspiro[3.4]octan-2-yl)methanone has a molecular weight of 391.94 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-2-methylphenyl)methyl]piperidin-1-yl]-(6-hydroxy-6-methyl-2,5-diazaspiro[3.4]octan-2-yl)methanone is sourced from PubChem (CID 137468309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).