2-(3-chlorophenoxy)-2-methyl-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one

C17H21ClN4O2 — CID 97069948

IUPAC2-(3-chlorophenoxy)-2-methyl-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)(Oc1cccc(Cl)c1)C(=O)N1CCC[C@@H](n2cncn2)C1
InChIInChI=1S/C17H21ClN4O2/c1-17(2,24-15-7-3-5-13(18)9-15)16(23)21-8-4-6-14(10-21)22-12-19-11-20-22/h3,5,7,9,11-12,14H,4,6,8,10H2,1-2H3/t14-/m1/s1
InChIKeyAPBOFLBRKSCHIM-CQSZACIVSA-N
MW348.83 g/mol
LogP2.95
Rot. Bonds4

About 2-(3-chlorophenoxy)-2-methyl-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one

2-(3-chlorophenoxy)-2-methyl-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 97069948) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-2-methyl-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-2-methyl-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
PubChem CID97069948
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name2-(3-chlorophenoxy)-2-methyl-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)(Oc1cccc(Cl)c1)C(=O)N1CCC[C@@H](n2cncn2)C1
InChIInChI=1S/C17H21ClN4O2/c1-17(2,24-15-7-3-5-13(18)9-15)16(23)21-8-4-6-14(10-21)22-12-19-11-20-22/h3,5,7,9,11-12,14H,4,6,8,10H2,1-2H3/t14-/m1/s1
InChIKeyAPBOFLBRKSCHIM-CQSZACIVSA-N
XLogP2.95
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3-chlorophenoxy)-2-methyl-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

2-(3-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 110023182
N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 122139781
(3S)-N-(2,5-diethylphenyl)-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 124721744
(2S)-2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95736530
(3S)-N-[3-(2-fluoroethoxy)phenyl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 124570047
2-(3-chlorophenoxy)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 126787823
2-(4-chlorophenoxy)-2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178554
(2,5-dimethylthiophen-3-yl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 86768302
2-[(5-chloro-2-pyridinyl)-methylamino]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736584
(1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95761368
3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95283546
(3R)-N-(4-ethyl-3-fluorophenyl)-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 124594461

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-2-methyl-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(3-chlorophenoxy)-2-methyl-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one (CID 97069948) is 2-(3-chlorophenoxy)-2-methyl-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3-chlorophenoxy)-2-methyl-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(3-chlorophenoxy)-2-methyl-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one is CC(C)(Oc1cccc(Cl)c1)C(=O)N1CCC[C@@H](n2cncn2)C1.
What is the InChIKey of 2-(3-chlorophenoxy)-2-methyl-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is APBOFLBRKSCHIM-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-17(2,24-15-7-3-5-13(18)9-15)16(23)21-8-4-6-14(10-21)22-12-19-11-20-22/h3,5,7,9,11-12,14H,4,6,8,10H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-(3-chlorophenoxy)-2-methyl-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
2-(3-chlorophenoxy)-2-methyl-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 348.83 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-2-methyl-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 97069948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).