4-[5-[6-(3,5-dimethylanilino)-2-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide

C22H28N8 — CID 155352280

IUPAC4-[5-[6-(3,5-dimethylanilino)-2-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC(n2nnc(C)c2-c2cccc(Nc3cc(C)cc(C)c3)n2)CC1
InChIInChI=1S/C22H28N8/c1-14-11-15(2)13-17(12-14)25-20-6-4-5-19(26-20)21-16(3)27-28-30(21)18-7-9-29(10-8-18)22(23)24/h4-6,11-13,18H,7-10H2,1-3H3,(H3,23,24)(H,25,26)
InChIKeyKEWZHLXKQSXXAR-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.54
Rot. Bonds4

About 4-[5-[6-(3,5-dimethylanilino)-2-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide

4-[5-[6-(3,5-dimethylanilino)-2-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide (PubChem CID 155352280) has the molecular formula C22H28N8 and a molecular weight of 404.52 g/mol. Its IUPAC name is 4-[5-[6-(3,5-dimethylanilino)-2-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-[5-[6-(3,5-dimethylanilino)-2-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide
PubChem CID155352280
Molecular FormulaC22H28N8
Molecular Weight404.52 g/mol
Exact Mass404.24
IUPAC Name4-[5-[6-(3,5-dimethylanilino)-2-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC(n2nnc(C)c2-c2cccc(Nc3cc(C)cc(C)c3)n2)CC1
InChIInChI=1S/C22H28N8/c1-14-11-15(2)13-17(12-14)25-20-6-4-5-19(26-20)21-16(3)27-28-30(21)18-7-9-29(10-8-18)22(23)24/h4-6,11-13,18H,7-10H2,1-3H3,(H3,23,24)(H,25,26)
InChIKeyKEWZHLXKQSXXAR-UHFFFAOYSA-N
XLogP3.54
TPSA108.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-(3,5-dimethylanilino)-2-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide?
The IUPAC name of 4-[5-[6-(3,5-dimethylanilino)-2-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide (CID 155352280) is 4-[5-[6-(3,5-dimethylanilino)-2-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-[5-[6-(3,5-dimethylanilino)-2-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide?
The canonical SMILES for 4-[5-[6-(3,5-dimethylanilino)-2-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide is [H]/N=C(\N)N1CCC(n2nnc(C)c2-c2cccc(Nc3cc(C)cc(C)c3)n2)CC1.
What is the InChIKey of 4-[5-[6-(3,5-dimethylanilino)-2-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide?
The InChIKey is KEWZHLXKQSXXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8/c1-14-11-15(2)13-17(12-14)25-20-6-4-5-19(26-20)21-16(3)27-28-30(21)18-7-9-29(10-8-18)22(23)24/h4-6,11-13,18H,7-10H2,1-3H3,(H3,23,24)(H,25,26).
What are the key properties of 4-[5-[6-(3,5-dimethylanilino)-2-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide?
4-[5-[6-(3,5-dimethylanilino)-2-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide has a molecular weight of 404.52 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-(3,5-dimethylanilino)-2-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide is sourced from PubChem (CID 155352280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).