2,2-dimethyl-3-phenylmethoxy-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

C19H26N4O2 — CID 100738877

IUPAC2,2-dimethyl-3-phenylmethoxy-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)(COCc1ccccc1)C(=O)N1CCC[C@@H](c2ncn[nH]2)C1
InChIInChI=1S/C19H26N4O2/c1-19(2,13-25-12-15-7-4-3-5-8-15)18(24)23-10-6-9-16(11-23)17-20-14-21-22-17/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,20,21,22)/t16-/m1/s1
InChIKeyIVWHMFYDXLSGLL-MRXNPFEDSA-N
MW342.44 g/mol
LogP2.75
Rot. Bonds6

About 2,2-dimethyl-3-phenylmethoxy-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

2,2-dimethyl-3-phenylmethoxy-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 100738877) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2,2-dimethyl-3-phenylmethoxy-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-3-phenylmethoxy-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID100738877
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name2,2-dimethyl-3-phenylmethoxy-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)(COCc1ccccc1)C(=O)N1CCC[C@@H](c2ncn[nH]2)C1
InChIInChI=1S/C19H26N4O2/c1-19(2,13-25-12-15-7-4-3-5-8-15)18(24)23-10-6-9-16(11-23)17-20-14-21-22-17/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,20,21,22)/t16-/m1/s1
InChIKeyIVWHMFYDXLSGLL-MRXNPFEDSA-N
XLogP2.75
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-3-phenylmethoxy-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 57080110
1-[(4-phenylmethoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 77085937
[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 95789013
2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 99930607
[1-[(3-fluorophenyl)methyl]cyclohexyl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 126810198
1-methyl-3-[2-oxo-2-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]imidazolidin-2-one
CID 126438932
[1-(4-methylbenzoyl)piperidin-4-yl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 131918079
2-morpholin-4-yl-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 90650699
1-(2-methyl-1-phenylmethoxypropan-2-yl)-3-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
CID 124844930
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one
CID 90648778
6-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 99947738
2-amino-1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-methylpropan-1-one
CID 56740582

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-phenylmethoxy-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-3-phenylmethoxy-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one (CID 100738877) is 2,2-dimethyl-3-phenylmethoxy-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-3-phenylmethoxy-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-3-phenylmethoxy-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one is CC(C)(COCc1ccccc1)C(=O)N1CCC[C@@H](c2ncn[nH]2)C1.
What is the InChIKey of 2,2-dimethyl-3-phenylmethoxy-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The InChIKey is IVWHMFYDXLSGLL-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-19(2,13-25-12-15-7-4-3-5-8-15)18(24)23-10-6-9-16(11-23)17-20-14-21-22-17/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,20,21,22)/t16-/m1/s1.
What are the key properties of 2,2-dimethyl-3-phenylmethoxy-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
2,2-dimethyl-3-phenylmethoxy-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 342.44 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-phenylmethoxy-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 100738877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).