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

C22H27N7O — CID 155352425

IUPAC4-[5-[2-(3,5-dimethylphenoxy)-4-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC(n2nnc(C)c2-c2ccnc(Oc3cc(C)cc(C)c3)c2)CC1
InChIInChI=1S/C22H27N7O/c1-14-10-15(2)12-19(11-14)30-20-13-17(4-7-25-20)21-16(3)26-27-29(21)18-5-8-28(9-6-18)22(23)24/h4,7,10-13,18H,5-6,8-9H2,1-3H3,(H3,23,24)
InChIKeyPZCJRXSGODWKKO-UHFFFAOYSA-N
MW405.51 g/mol
LogP3.59
Rot. Bonds4

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

4-[5-[2-(3,5-dimethylphenoxy)-4-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide (PubChem CID 155352425) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 4-[5-[2-(3,5-dimethylphenoxy)-4-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-[5-[2-(3,5-dimethylphenoxy)-4-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide
PubChem CID155352425
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name4-[5-[2-(3,5-dimethylphenoxy)-4-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC(n2nnc(C)c2-c2ccnc(Oc3cc(C)cc(C)c3)c2)CC1
InChIInChI=1S/C22H27N7O/c1-14-10-15(2)12-19(11-14)30-20-13-17(4-7-25-20)21-16(3)26-27-29(21)18-5-8-28(9-6-18)22(23)24/h4,7,10-13,18H,5-6,8-9H2,1-3H3,(H3,23,24)
InChIKeyPZCJRXSGODWKKO-UHFFFAOYSA-N
XLogP3.59
TPSA105.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.59
H-Bond Donors ≤ 52
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-[2-(3,5-dimethylphenoxy)-4-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide?
The IUPAC name of 4-[5-[2-(3,5-dimethylphenoxy)-4-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide (CID 155352425) is 4-[5-[2-(3,5-dimethylphenoxy)-4-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-[5-[2-(3,5-dimethylphenoxy)-4-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide?
The canonical SMILES for 4-[5-[2-(3,5-dimethylphenoxy)-4-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide is [H]/N=C(\N)N1CCC(n2nnc(C)c2-c2ccnc(Oc3cc(C)cc(C)c3)c2)CC1.
What is the InChIKey of 4-[5-[2-(3,5-dimethylphenoxy)-4-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide?
The InChIKey is PZCJRXSGODWKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-14-10-15(2)12-19(11-14)30-20-13-17(4-7-25-20)21-16(3)26-27-29(21)18-5-8-28(9-6-18)22(23)24/h4,7,10-13,18H,5-6,8-9H2,1-3H3,(H3,23,24).
What are the key properties of 4-[5-[2-(3,5-dimethylphenoxy)-4-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide?
4-[5-[2-(3,5-dimethylphenoxy)-4-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide has a molecular weight of 405.51 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(3,5-dimethylphenoxy)-4-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide is sourced from PubChem (CID 155352425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).