3-(methoxymethyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]pyrrolidine-1-carboximidamide

C16H28N6O — CID 119158587

IUPAC3-(methoxymethyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1CCc2nnc(C)n2C1)N1CCC(COC)C1
InChIInChI=1S/C16H28N6O/c1-12-19-20-15-5-4-13(10-22(12)15)8-18-16(17-2)21-7-6-14(9-21)11-23-3/h13-14H,4-11H2,1-3H3,(H,17,18)
InChIKeyCWGOXTSTCPNMBW-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.69
Rot. Bonds4

About 3-(methoxymethyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]pyrrolidine-1-carboximidamide

3-(methoxymethyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 119158587) has the molecular formula C16H28N6O and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-(methoxymethyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-(methoxymethyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]pyrrolidine-1-carboximidamide
PubChem CID119158587
Molecular FormulaC16H28N6O
Molecular Weight320.44 g/mol
Exact Mass320.23
IUPAC Name3-(methoxymethyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1CCc2nnc(C)n2C1)N1CCC(COC)C1
InChIInChI=1S/C16H28N6O/c1-12-19-20-15-5-4-13(10-22(12)15)8-18-16(17-2)21-7-6-14(9-21)11-23-3/h13-14H,4-11H2,1-3H3,(H,17,18)
InChIKeyCWGOXTSTCPNMBW-UHFFFAOYSA-N
XLogP0.69
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(ethoxymethyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]pyrrolidine-1-carboximidamide
CID 119158845
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119158686
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143399
4-(4-fluorophenyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119157842
4-(furan-2-carbonyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide
CID 119157851
N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119158734
N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737757
N-amino-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 104882303
2-methyl-1-(2-methylcyclopropyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119159073
N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735826
N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737756
3-(methoxymethyl)-N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111737430

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-(methoxymethyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]pyrrolidine-1-carboximidamide (CID 119158587) is 3-(methoxymethyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-(methoxymethyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-(methoxymethyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]pyrrolidine-1-carboximidamide is C/N=C(/NCC1CCc2nnc(C)n2C1)N1CCC(COC)C1.
What is the InChIKey of 3-(methoxymethyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is CWGOXTSTCPNMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O/c1-12-19-20-15-5-4-13(10-22(12)15)8-18-16(17-2)21-7-6-14(9-21)11-23-3/h13-14H,4-11H2,1-3H3,(H,17,18).
What are the key properties of 3-(methoxymethyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]pyrrolidine-1-carboximidamide?
3-(methoxymethyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 320.44 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 119158587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).