4-[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile;hydrochloride

C19H31ClN4O — CID 47052603

IUPAC4-[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile;hydrochloride
SMILESCCC(CC)C(=O)N1CCC(NCc2cc(C#N)n(C)c2C)CC1.Cl
InChIInChI=1S/C19H30N4O.ClH/c1-5-15(6-2)19(24)23-9-7-17(8-10-23)21-13-16-11-18(12-20)22(4)14(16)3;/h11,15,17,21H,5-10,13H2,1-4H3;1H
InChIKeyHYFBDGFRURRGCE-UHFFFAOYSA-N
MW366.94 g/mol
LogP3.14
Rot. Bonds6

About 4-[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile;hydrochloride

4-[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile;hydrochloride (PubChem CID 47052603) has the molecular formula C19H31ClN4O and a molecular weight of 366.94 g/mol. Its IUPAC name is 4-[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile;hydrochloride
PubChem CID47052603
Molecular FormulaC19H31ClN4O
Molecular Weight366.94 g/mol
Exact Mass366.22
IUPAC Name4-[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile;hydrochloride
SMILESCCC(CC)C(=O)N1CCC(NCc2cc(C#N)n(C)c2C)CC1.Cl
InChIInChI=1S/C19H30N4O.ClH/c1-5-15(6-2)19(24)23-9-7-17(8-10-23)21-13-16-11-18(12-20)22(4)14(16)3;/h11,15,17,21H,5-10,13H2,1-4H3;1H
InChIKeyHYFBDGFRURRGCE-UHFFFAOYSA-N
XLogP3.14
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.94
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile;hydrochloride with MolForge

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Related Compounds

4-[(cyclopropylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572535
4-[[[(3R,4R)-1-acetyl-3-ethylpiperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 97097305
4-[(cyclopent-3-en-1-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115696433
4-[(cyclopropylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581351
1,5-dimethyl-4-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]pyrrole-2-carbonitrile
CID 115581332
1-[4-[[2,5-dimethyl-1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methylamino]piperidin-1-yl]-2-ethylbutan-1-one
CID 47052606
4-[(cyclopentylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581124
2-ethyl-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]butan-1-one
CID 78895211
1,5-dimethyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile
CID 115610921
4-[(1-cyclopropylethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572947
1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile
CID 115584427
4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile
CID 43747785

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile;hydrochloride?
The IUPAC name of 4-[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile;hydrochloride (CID 47052603) is 4-[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile;hydrochloride.
What is the SMILES notation for 4-[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile;hydrochloride?
The canonical SMILES for 4-[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile;hydrochloride is CCC(CC)C(=O)N1CCC(NCc2cc(C#N)n(C)c2C)CC1.Cl.
What is the InChIKey of 4-[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile;hydrochloride?
The InChIKey is HYFBDGFRURRGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.ClH/c1-5-15(6-2)19(24)23-9-7-17(8-10-23)21-13-16-11-18(12-20)22(4)14(16)3;/h11,15,17,21H,5-10,13H2,1-4H3;1H.
What are the key properties of 4-[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile;hydrochloride?
4-[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile;hydrochloride has a molecular weight of 366.94 g/mol, XLogP of 3.14, 6 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]methyl]-1,5-dimethylpyrrole-2-carbonitrile;hydrochloride is sourced from PubChem (CID 47052603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).