[4-[2-cyanoethyl(methyl)amino]phenyl]methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium

C22H32N4O+2 — CID 9466844

IUPAC[4-[2-cyanoethyl(methyl)amino]phenyl]methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium
SMILESCN(CCC#N)c1ccc(C[NH2+]C[C@H](c2ccco2)[NH+]2CCCCC2)cc1
InChIInChI=1S/C22H30N4O/c1-25(13-6-12-23)20-10-8-19(9-11-20)17-24-18-21(22-7-5-16-27-22)26-14-3-2-4-15-26/h5,7-11,16,21,24H,2-4,6,13-15,17-18H2,1H3/p+2/t21-/m1/s1
InChIKeyJPPFAXYFXOHVJM-OAQYLSRUSA-P
MW368.53 g/mol
LogP1.50
Rot. Bonds9

About [4-[2-cyanoethyl(methyl)amino]phenyl]methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium

[4-[2-cyanoethyl(methyl)amino]phenyl]methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium (PubChem CID 9466844) has the molecular formula C22H32N4O+2 and a molecular weight of 368.53 g/mol. Its IUPAC name is [4-[2-cyanoethyl(methyl)amino]phenyl]methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium.

Molecular Properties

Compound Name[4-[2-cyanoethyl(methyl)amino]phenyl]methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium
PubChem CID9466844
Molecular FormulaC22H32N4O+2
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name[4-[2-cyanoethyl(methyl)amino]phenyl]methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium
SMILESCN(CCC#N)c1ccc(C[NH2+]C[C@H](c2ccco2)[NH+]2CCCCC2)cc1
InChIInChI=1S/C22H30N4O/c1-25(13-6-12-23)20-10-8-19(9-11-20)17-24-18-21(22-7-5-16-27-22)26-14-3-2-4-15-26/h5,7-11,16,21,24H,2-4,6,13-15,17-18H2,1H3/p+2/t21-/m1/s1
InChIKeyJPPFAXYFXOHVJM-OAQYLSRUSA-P
XLogP1.50
TPSA61.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[4-[2-cyanoethyl(methyl)amino]phenyl]methyl-prop-2-enylazanium
CID 8024766
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium
CID 9255903
3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile
CID 143644079
4-[furan-2-ylmethyl(methyl)amino]butanenitrile
CID 43396926
3-[4-[(benzhydrylamino)methyl]-N-methylanilino]propanenitrile
CID 32553754
(4R)-4-(furan-2-yl)-1-phenyl-4-piperidin-1-ium-1-ylbutan-2-one
CID 7053456
4-(4-fluoro-N-methylanilino)butanenitrile
CID 60965381
3-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile
CID 9300138
[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]azanium
CID 2502555
3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propanenitrile
CID 115230731
1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
CID 8683308
3-[N-methyl-4-[(3-methylphenyl)diazenyl]anilino]propanenitrile
CID 71442877

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyanoethyl(methyl)amino]phenyl]methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium?
The IUPAC name of [4-[2-cyanoethyl(methyl)amino]phenyl]methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium (CID 9466844) is [4-[2-cyanoethyl(methyl)amino]phenyl]methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium.
What is the SMILES notation for [4-[2-cyanoethyl(methyl)amino]phenyl]methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium?
The canonical SMILES for [4-[2-cyanoethyl(methyl)amino]phenyl]methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium is CN(CCC#N)c1ccc(C[NH2+]C[C@H](c2ccco2)[NH+]2CCCCC2)cc1.
What is the InChIKey of [4-[2-cyanoethyl(methyl)amino]phenyl]methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium?
The InChIKey is JPPFAXYFXOHVJM-OAQYLSRUSA-P. The full InChI is InChI=1S/C22H30N4O/c1-25(13-6-12-23)20-10-8-19(9-11-20)17-24-18-21(22-7-5-16-27-22)26-14-3-2-4-15-26/h5,7-11,16,21,24H,2-4,6,13-15,17-18H2,1H3/p+2/t21-/m1/s1.
What are the key properties of [4-[2-cyanoethyl(methyl)amino]phenyl]methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium?
[4-[2-cyanoethyl(methyl)amino]phenyl]methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium has a molecular weight of 368.53 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyanoethyl(methyl)amino]phenyl]methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium is sourced from PubChem (CID 9466844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).