2-chloro-N-[[1-[3-(2,5-dimethylphenoxy)propanoyl]-4-methylpiperidin-3-yl]methyl]acetamide

C20H29ClN2O3 — CID 154874827

IUPAC2-chloro-N-[[1-[3-(2,5-dimethylphenoxy)propanoyl]-4-methylpiperidin-3-yl]methyl]acetamide
SMILESCc1ccc(C)c(OCCC(=O)N2CCC(C)C(CNC(=O)CCl)C2)c1
InChIInChI=1S/C20H29ClN2O3/c1-14-4-5-16(3)18(10-14)26-9-7-20(25)23-8-6-15(2)17(13-23)12-22-19(24)11-21/h4-5,10,15,17H,6-9,11-13H2,1-3H3,(H,22,24)
InChIKeyJCGYYOZLCHFWAX-UHFFFAOYSA-N
MW380.92 g/mol
LogP2.91
Rot. Bonds7

About 2-chloro-N-[[1-[3-(2,5-dimethylphenoxy)propanoyl]-4-methylpiperidin-3-yl]methyl]acetamide

2-chloro-N-[[1-[3-(2,5-dimethylphenoxy)propanoyl]-4-methylpiperidin-3-yl]methyl]acetamide (PubChem CID 154874827) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is 2-chloro-N-[[1-[3-(2,5-dimethylphenoxy)propanoyl]-4-methylpiperidin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[[1-[3-(2,5-dimethylphenoxy)propanoyl]-4-methylpiperidin-3-yl]methyl]acetamide
PubChem CID154874827
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Name2-chloro-N-[[1-[3-(2,5-dimethylphenoxy)propanoyl]-4-methylpiperidin-3-yl]methyl]acetamide
SMILESCc1ccc(C)c(OCCC(=O)N2CCC(C)C(CNC(=O)CCl)C2)c1
InChIInChI=1S/C20H29ClN2O3/c1-14-4-5-16(3)18(10-14)26-9-7-20(25)23-8-6-15(2)17(13-23)12-22-19(24)11-21/h4-5,10,15,17H,6-9,11-13H2,1-3H3,(H,22,24)
InChIKeyJCGYYOZLCHFWAX-UHFFFAOYSA-N
XLogP2.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 45426975
3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575112
1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 124593638
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 120656871
3-(2,5-dimethylphenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80702990
3-(2-methoxy-4-methylphenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119538684
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 119662802
3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 125146147
3-amino-N-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 131911189
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 120743242
3-(2-methoxy-4-methylphenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119538683
N-(cyclobutylmethyl)-5-(2,5-dimethylphenoxy)pentanamide
CID 47723201

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-[3-(2,5-dimethylphenoxy)propanoyl]-4-methylpiperidin-3-yl]methyl]acetamide?
The IUPAC name of 2-chloro-N-[[1-[3-(2,5-dimethylphenoxy)propanoyl]-4-methylpiperidin-3-yl]methyl]acetamide (CID 154874827) is 2-chloro-N-[[1-[3-(2,5-dimethylphenoxy)propanoyl]-4-methylpiperidin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[[1-[3-(2,5-dimethylphenoxy)propanoyl]-4-methylpiperidin-3-yl]methyl]acetamide?
The canonical SMILES for 2-chloro-N-[[1-[3-(2,5-dimethylphenoxy)propanoyl]-4-methylpiperidin-3-yl]methyl]acetamide is Cc1ccc(C)c(OCCC(=O)N2CCC(C)C(CNC(=O)CCl)C2)c1.
What is the InChIKey of 2-chloro-N-[[1-[3-(2,5-dimethylphenoxy)propanoyl]-4-methylpiperidin-3-yl]methyl]acetamide?
The InChIKey is JCGYYOZLCHFWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O3/c1-14-4-5-16(3)18(10-14)26-9-7-20(25)23-8-6-15(2)17(13-23)12-22-19(24)11-21/h4-5,10,15,17H,6-9,11-13H2,1-3H3,(H,22,24).
What are the key properties of 2-chloro-N-[[1-[3-(2,5-dimethylphenoxy)propanoyl]-4-methylpiperidin-3-yl]methyl]acetamide?
2-chloro-N-[[1-[3-(2,5-dimethylphenoxy)propanoyl]-4-methylpiperidin-3-yl]methyl]acetamide has a molecular weight of 380.92 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-[3-(2,5-dimethylphenoxy)propanoyl]-4-methylpiperidin-3-yl]methyl]acetamide is sourced from PubChem (CID 154874827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).