N'-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide

C20H31IN8O2 — CID 111367706

IUPACN'-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1nnc2ccccn12)N1CCN(CC(=O)N2CCOCC2)CC1.I
InChIInChI=1S/C20H30N8O2.HI/c1-21-20(22-6-5-18-24-23-17-4-2-3-7-28(17)18)27-10-8-25(9-11-27)16-19(29)26-12-14-30-15-13-26;/h2-4,7H,5-6,8-16H2,1H3,(H,21,22);1H
InChIKeyQDPOXNHQTUVHBV-UHFFFAOYSA-N
MW542.43 g/mol
LogP-0.06
Rot. Bonds5

About N'-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide

N'-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111367706) has the molecular formula C20H31IN8O2 and a molecular weight of 542.43 g/mol. Its IUPAC name is N'-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111367706
Molecular FormulaC20H31IN8O2
Molecular Weight542.43 g/mol
Exact Mass542.16
IUPAC NameN'-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1nnc2ccccn12)N1CCN(CC(=O)N2CCOCC2)CC1.I
InChIInChI=1S/C20H30N8O2.HI/c1-21-20(22-6-5-18-24-23-17-4-2-3-7-28(17)18)27-10-8-25(9-11-27)16-19(29)26-12-14-30-15-13-26;/h2-4,7H,5-6,8-16H2,1H3,(H,21,22);1H
InChIKeyQDPOXNHQTUVHBV-UHFFFAOYSA-N
XLogP-0.06
TPSA90.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.43
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111419677
methyl 1-[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252720
4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111419633
4-(4-fluorophenyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111165501
4-acetyl-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119115966
N'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111421413
N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111233986
N'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111743953
(2S)-2-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]morpholine-4-carboxamide
CID 94179439
3-(methoxymethyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111736683
1,2-dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 86781188
N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperidine-1-carboximidamide
CID 109450041

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (CID 111367706) is N'-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1nnc2ccccn12)N1CCN(CC(=O)N2CCOCC2)CC1.I.
What is the InChIKey of N'-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is QDPOXNHQTUVHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8O2.HI/c1-21-20(22-6-5-18-24-23-17-4-2-3-7-28(17)18)27-10-8-25(9-11-27)16-19(29)26-12-14-30-15-13-26;/h2-4,7H,5-6,8-16H2,1H3,(H,21,22);1H.
What are the key properties of N'-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
N'-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 542.43 g/mol, XLogP of -0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111367706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).