[2-amino-6-[cyano-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]methyl]phenyl]methylazanium

C20H28N5O2+ — CID 166108313

IUPAC[2-amino-6-[cyano-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]methyl]phenyl]methylazanium
SMILESN#CC(=C1CCN(C(=O)N2CCC(O)CC2)CC1)c1cccc(N)c1C[NH3+]
InChIInChI=1S/C20H27N5O2/c21-12-17(16-2-1-3-19(23)18(16)13-22)14-4-8-24(9-5-14)20(27)25-10-6-15(26)7-11-25/h1-3,15,26H,4-11,13,22-23H2/p+1
InChIKeyUYLGKJGTGYQSDG-UHFFFAOYSA-O
MW370.48 g/mol
LogP0.96
Rot. Bonds2

About [2-amino-6-[cyano-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]methyl]phenyl]methylazanium

[2-amino-6-[cyano-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]methyl]phenyl]methylazanium (PubChem CID 166108313) has the molecular formula C20H28N5O2+ and a molecular weight of 370.48 g/mol. Its IUPAC name is [2-amino-6-[cyano-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]methyl]phenyl]methylazanium.

Molecular Properties

Compound Name[2-amino-6-[cyano-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]methyl]phenyl]methylazanium
PubChem CID166108313
Molecular FormulaC20H28N5O2+
Molecular Weight370.48 g/mol
Exact Mass370.22
IUPAC Name[2-amino-6-[cyano-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]methyl]phenyl]methylazanium
SMILESN#CC(=C1CCN(C(=O)N2CCC(O)CC2)CC1)c1cccc(N)c1C[NH3+]
InChIInChI=1S/C20H27N5O2/c21-12-17(16-2-1-3-19(23)18(16)13-22)14-4-8-24(9-5-14)20(27)25-10-6-15(26)7-11-25/h1-3,15,26H,4-11,13,22-23H2/p+1
InChIKeyUYLGKJGTGYQSDG-UHFFFAOYSA-O
XLogP0.96
TPSA121.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-2-hydroxyphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 58736577
(3-amino-2-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 20772795
2-[1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile
CID 171473587
2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile
CID 171473596
[2-amino-4-(fluoroamino)oxyphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 172563832
(3-amino-2-hydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 89246142
(3-amino-2-hydroxyphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 58736699
1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile
CID 166108409
(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778737
1-(2-aminobenzoyl)piperidine-4-carboxylic acid
CID 1211390
[1-(2-aminobenzoyl)piperidin-4-yl]carbamic acid
CID 170325086
(4-hydroxypiperidin-1-yl)-pyrrolidin-1-ylmethanone
CID 112725643

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[cyano-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]methyl]phenyl]methylazanium?
The IUPAC name of [2-amino-6-[cyano-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]methyl]phenyl]methylazanium (CID 166108313) is [2-amino-6-[cyano-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]methyl]phenyl]methylazanium.
What is the SMILES notation for [2-amino-6-[cyano-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]methyl]phenyl]methylazanium?
The canonical SMILES for [2-amino-6-[cyano-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]methyl]phenyl]methylazanium is N#CC(=C1CCN(C(=O)N2CCC(O)CC2)CC1)c1cccc(N)c1C[NH3+].
What is the InChIKey of [2-amino-6-[cyano-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]methyl]phenyl]methylazanium?
The InChIKey is UYLGKJGTGYQSDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N5O2/c21-12-17(16-2-1-3-19(23)18(16)13-22)14-4-8-24(9-5-14)20(27)25-10-6-15(26)7-11-25/h1-3,15,26H,4-11,13,22-23H2/p+1.
What are the key properties of [2-amino-6-[cyano-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]methyl]phenyl]methylazanium?
[2-amino-6-[cyano-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]methyl]phenyl]methylazanium has a molecular weight of 370.48 g/mol, XLogP of 0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[cyano-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]methyl]phenyl]methylazanium is sourced from PubChem (CID 166108313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).