4-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]quinoline-2-carbonitrile

C21H26N4O — CID 133319418

IUPAC4-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]quinoline-2-carbonitrile
SMILESCCC(CC)C(=O)N1CCC(Nc2cc(C#N)nc3ccccc23)CC1
InChIInChI=1S/C21H26N4O/c1-3-15(4-2)21(26)25-11-9-16(10-12-25)23-20-13-17(14-22)24-19-8-6-5-7-18(19)20/h5-8,13,15-16H,3-4,9-12H2,1-2H3,(H,23,24)
InChIKeyDSWOFOLHSRXDAX-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.95
Rot. Bonds5

About 4-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]quinoline-2-carbonitrile

4-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]quinoline-2-carbonitrile (PubChem CID 133319418) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 4-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]quinoline-2-carbonitrile.

Molecular Properties

Compound Name4-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]quinoline-2-carbonitrile
PubChem CID133319418
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name4-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]quinoline-2-carbonitrile
SMILESCCC(CC)C(=O)N1CCC(Nc2cc(C#N)nc3ccccc23)CC1
InChIInChI=1S/C21H26N4O/c1-3-15(4-2)21(26)25-11-9-16(10-12-25)23-20-13-17(14-22)24-19-8-6-5-7-18(19)20/h5-8,13,15-16H,3-4,9-12H2,1-2H3,(H,23,24)
InChIKeyDSWOFOLHSRXDAX-UHFFFAOYSA-N
XLogP3.95
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-tert-butylpiperidin-4-yl)amino]quinoline-2-carbonitrile
CID 133319575
4-acetyl-2-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]benzonitrile
CID 133442510
6-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]pyridine-3-carbonitrile
CID 47054697
4-[(3-methoxycyclohexyl)amino]quinoline-2-carbonitrile
CID 133399438
4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]quinoline-2-carbonitrile
CID 133319319
1-benzyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]urea
CID 110820100
3-[(2-cyanoquinolin-4-yl)amino]-2,2-dimethylpropanamide
CID 133318102
cyclopentyl-[3-[(2-methylquinolin-4-yl)amino]pyrrolidin-1-yl]methanone
CID 133366806
4-[(2-hydroxy-3-methylpentyl)amino]quinoline-2-carbonitrile
CID 133352700
6-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoyl]pyridine-2-carboxylic acid
CID 119180912
4-(4-cyano-2-pyridinyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide
CID 55909740
2-methyl-N-(1-propylpiperidin-4-yl)quinolin-4-amine
CID 71899433

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]quinoline-2-carbonitrile?
The IUPAC name of 4-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]quinoline-2-carbonitrile (CID 133319418) is 4-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]quinoline-2-carbonitrile.
What is the SMILES notation for 4-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]quinoline-2-carbonitrile?
The canonical SMILES for 4-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]quinoline-2-carbonitrile is CCC(CC)C(=O)N1CCC(Nc2cc(C#N)nc3ccccc23)CC1.
What is the InChIKey of 4-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]quinoline-2-carbonitrile?
The InChIKey is DSWOFOLHSRXDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-3-15(4-2)21(26)25-11-9-16(10-12-25)23-20-13-17(14-22)24-19-8-6-5-7-18(19)20/h5-8,13,15-16H,3-4,9-12H2,1-2H3,(H,23,24).
What are the key properties of 4-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]quinoline-2-carbonitrile?
4-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]quinoline-2-carbonitrile has a molecular weight of 350.47 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]quinoline-2-carbonitrile is sourced from PubChem (CID 133319418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).