ethane;2-methyl-1-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one

C17H27N3O2 — CID 163264781

IUPACethane;2-methyl-1-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
SMILESCC.CC(C)C(=O)N1CCN(C(=O)c2cccnc2)C(C)C1
InChIInChI=1S/C15H21N3O2.C2H6/c1-11(2)14(19)17-7-8-18(12(3)10-17)15(20)13-5-4-6-16-9-13;1-2/h4-6,9,11-12H,7-8,10H2,1-3H3;1-2H3
InChIKeyBSQUHGRWQQFLLS-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.44
Rot. Bonds2

About ethane;2-methyl-1-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one

ethane;2-methyl-1-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 163264781) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is ethane;2-methyl-1-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Nameethane;2-methyl-1-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID163264781
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nameethane;2-methyl-1-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
SMILESCC.CC(C)C(=O)N1CCN(C(=O)c2cccnc2)C(C)C1
InChIInChI=1S/C15H21N3O2.C2H6/c1-11(2)14(19)17-7-8-18(12(3)10-17)15(20)13-5-4-6-16-9-13;1-2/h4-6,9,11-12H,7-8,10H2,1-3H3;1-2H3
InChIKeyBSQUHGRWQQFLLS-UHFFFAOYSA-N
XLogP2.44
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,4S)-4-hydroxy-2-methylpiperidin-1-yl]-pyridin-3-ylmethanone
CID 136582250
(3S)-3-amino-4-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]butan-1-one
CID 25004863
(5-methyl-2-propan-2-ylpiperazin-1-yl)-pyridin-3-ylmethanone
CID 82244528
2-chloro-1-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 166419357
(2,5-dimethylmorpholin-4-yl)-pyridin-3-ylmethanone
CID 110727642
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834
(3-hydroxyazetidin-1-yl)-pyridin-3-ylmethanone
CID 63106557
2-methyl-10-(2-methylpropanoyl)-7-(pyridine-3-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 131650256
[4-(2-methylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 60590538
1-[4-(2-fluoro-5-methylbenzoyl)-3-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 170397058
[(3S)-4-[(R)-(3-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 174339665
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 42706699

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of ethane;2-methyl-1-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one (CID 163264781) is ethane;2-methyl-1-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for ethane;2-methyl-1-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for ethane;2-methyl-1-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one is CC.CC(C)C(=O)N1CCN(C(=O)c2cccnc2)C(C)C1.
What is the InChIKey of ethane;2-methyl-1-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is BSQUHGRWQQFLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2.C2H6/c1-11(2)14(19)17-7-8-18(12(3)10-17)15(20)13-5-4-6-16-9-13;1-2/h4-6,9,11-12H,7-8,10H2,1-3H3;1-2H3.
What are the key properties of ethane;2-methyl-1-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one?
ethane;2-methyl-1-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 305.42 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 163264781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).