1-[2-[(3S,5R)-3,5-dimethyl-4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methylbutan-2-one

C22H35N3O3 — CID 153398561

IUPAC1-[2-[(3S,5R)-3,5-dimethyl-4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methylbutan-2-one
SMILESCC(C)C(=O)COCCN1C[C@@H](C)N(c2ccc(C(=O)C(C)C)cn2)[C@@H](C)C1
InChIInChI=1S/C22H35N3O3/c1-15(2)20(26)14-28-10-9-24-12-17(5)25(18(6)13-24)21-8-7-19(11-23-21)22(27)16(3)4/h7-8,11,15-18H,9-10,12-14H2,1-6H3/t17-,18+
InChIKeyITFLPZWDGJTNNM-HDICACEKSA-N
MW389.54 g/mol
LogP3.06
Rot. Bonds9

About 1-[2-[(3S,5R)-3,5-dimethyl-4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methylbutan-2-one

1-[2-[(3S,5R)-3,5-dimethyl-4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methylbutan-2-one (PubChem CID 153398561) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-[2-[(3S,5R)-3,5-dimethyl-4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[2-[(3S,5R)-3,5-dimethyl-4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methylbutan-2-one
PubChem CID153398561
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Name1-[2-[(3S,5R)-3,5-dimethyl-4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methylbutan-2-one
SMILESCC(C)C(=O)COCCN1C[C@@H](C)N(c2ccc(C(=O)C(C)C)cn2)[C@@H](C)C1
InChIInChI=1S/C22H35N3O3/c1-15(2)20(26)14-28-10-9-24-12-17(5)25(18(6)13-24)21-8-7-19(11-23-21)22(27)16(3)4/h7-8,11,15-18H,9-10,12-14H2,1-6H3/t17-,18+
InChIKeyITFLPZWDGJTNNM-HDICACEKSA-N
XLogP3.06
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(6-pyrrolidin-1-yl-3-pyridinyl)propan-1-one
CID 83888261
3-methyl-1-[2-[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]butan-2-one;3-methyl-1-[2-(4-phenylphenoxy)ethoxy]butan-2-one;3-methyl-1-(2-propan-2-yloxyspiro[3.3]heptan-6-yl)oxybutan-2-one;3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one
CID 158041804
3-methyl-1-[2-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]ethoxy]butan-2-one
CID 170541307
2-[5-(2-methylpropanoyl)-2-pyridinyl]-4H-pyrazol-3-one
CID 130471400
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propan-2-ylpyridine-3-carboxamide
CID 37319485
1-[(1S,4S)-5-[3-[3-(2,2-dimethylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 159902897
N-propan-2-yl-6-(4-propylpiperazin-1-yl)pyridine-3-carboxamide
CID 168923141
6-[(2R,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67514233
6-(3,4-dimethylpiperazin-1-yl)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
CID 56760533
6-(3-methoxyazetidin-1-yl)pyridine-3-carboxylic acid
CID 121201375
4-(5-acetyl-2-pyridinyl)-N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]benzamide
CID 178007715
N-(3-hydroxybutyl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 111433799

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,5R)-3,5-dimethyl-4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methylbutan-2-one?
The IUPAC name of 1-[2-[(3S,5R)-3,5-dimethyl-4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methylbutan-2-one (CID 153398561) is 1-[2-[(3S,5R)-3,5-dimethyl-4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methylbutan-2-one.
What is the SMILES notation for 1-[2-[(3S,5R)-3,5-dimethyl-4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methylbutan-2-one?
The canonical SMILES for 1-[2-[(3S,5R)-3,5-dimethyl-4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methylbutan-2-one is CC(C)C(=O)COCCN1C[C@@H](C)N(c2ccc(C(=O)C(C)C)cn2)[C@@H](C)C1.
What is the InChIKey of 1-[2-[(3S,5R)-3,5-dimethyl-4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methylbutan-2-one?
The InChIKey is ITFLPZWDGJTNNM-HDICACEKSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-15(2)20(26)14-28-10-9-24-12-17(5)25(18(6)13-24)21-8-7-19(11-23-21)22(27)16(3)4/h7-8,11,15-18H,9-10,12-14H2,1-6H3/t17-,18+.
What are the key properties of 1-[2-[(3S,5R)-3,5-dimethyl-4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methylbutan-2-one?
1-[2-[(3S,5R)-3,5-dimethyl-4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methylbutan-2-one has a molecular weight of 389.54 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,5R)-3,5-dimethyl-4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methylbutan-2-one is sourced from PubChem (CID 153398561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).