N'-methyl-4-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide

C22H28N6O — CID 109425880

IUPACN'-methyl-4-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide
SMILESC/N=C(/NCCCc1nnc2ccccn12)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C22H28N6O/c1-23-22(24-14-7-11-21-26-25-20-10-5-6-15-28(20)21)27-16-12-19(13-17-27)29-18-8-3-2-4-9-18/h2-6,8-10,15,19H,7,11-14,16-17H2,1H3,(H,23,24)
InChIKeyHTBAEAHQMUZRJP-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.78
Rot. Bonds6

About N'-methyl-4-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide

N'-methyl-4-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide (PubChem CID 109425880) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is N'-methyl-4-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide
PubChem CID109425880
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC NameN'-methyl-4-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide
SMILESC/N=C(/NCCCc1nnc2ccccn12)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C22H28N6O/c1-23-22(24-14-7-11-21-26-25-20-10-5-6-15-28(20)21)27-16-12-19(13-17-27)29-18-8-3-2-4-9-18/h2-6,8-10,15,19H,7,11-14,16-17H2,1H3,(H,23,24)
InChIKeyHTBAEAHQMUZRJP-UHFFFAOYSA-N
XLogP2.78
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-4-phenoxy-N-(3-phenylpropyl)piperidine-1-carboximidamide
CID 109427767
N-[3-(dimethylamino)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427771
N-(3-fluoropropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425403
methyl 1-[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252720
N'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111743953
3-(methoxymethyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111736683
N'-methyl-N-(4-methylpentyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426779
N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperidine-1-carboximidamide
CID 109450041
N',2,2-trimethyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide
CID 109488039
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426732
N-[3-(1H-indol-3-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427030
N'-methyl-4-phenoxy-N-(2-pyridin-2-ylethyl)piperidine-1-carboximidamide
CID 109428079

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide?
The IUPAC name of N'-methyl-4-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide (CID 109425880) is N'-methyl-4-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide is C/N=C(/NCCCc1nnc2ccccn12)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of N'-methyl-4-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide?
The InChIKey is HTBAEAHQMUZRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-23-22(24-14-7-11-21-26-25-20-10-5-6-15-28(20)21)27-16-12-19(13-17-27)29-18-8-3-2-4-9-18/h2-6,8-10,15,19H,7,11-14,16-17H2,1H3,(H,23,24).
What are the key properties of N'-methyl-4-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide?
N'-methyl-4-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide has a molecular weight of 392.51 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide is sourced from PubChem (CID 109425880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).