[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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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).