methyl 2-[4-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate

C15H26N6O2 — CID 119999867

IUPACmethyl 2-[4-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate
SMILESC/N=C(\NCc1cn(CC(=O)OC)nn1)N1CC(C)CC(C)C1
InChIInChI=1S/C15H26N6O2/c1-11-5-12(2)8-20(7-11)15(16-3)17-6-13-9-21(19-18-13)10-14(22)23-4/h9,11-12H,5-8,10H2,1-4H3,(H,16,17)
InChIKeyTVYOGANJNRNHKV-UHFFFAOYSA-N
MW322.41 g/mol
LogP0.50
Rot. Bonds4

About methyl 2-[4-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate

methyl 2-[4-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate (PubChem CID 119999867) has the molecular formula C15H26N6O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl 2-[4-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate
PubChem CID119999867
Molecular FormulaC15H26N6O2
Molecular Weight322.41 g/mol
Exact Mass322.21
IUPAC Namemethyl 2-[4-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate
SMILESC/N=C(\NCc1cn(CC(=O)OC)nn1)N1CC(C)CC(C)C1
InChIInChI=1S/C15H26N6O2/c1-11-5-12(2)8-20(7-11)15(16-3)17-6-13-9-21(19-18-13)10-14(22)23-4/h9,11-12H,5-8,10H2,1-4H3,(H,16,17)
InChIKeyTVYOGANJNRNHKV-UHFFFAOYSA-N
XLogP0.50
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.50
H-Bond Donors ≤ 51
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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Related Compounds

methyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate
CID 119994918
methyl 2-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate
CID 109442391
methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate
CID 115895226
methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate
CID 115876973
N',3,5-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carboximidamide
CID 111153617
2-[4-(3-aminopropyl)triazol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 106220969
methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
CID 163656493
methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate
CID 119994930
2-[4-[[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458633
ethane;methyl 2-(4-butyltriazol-1-yl)acetate
CID 164877743
2-[4-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 102783164
N-[(2,4-dimethoxyphenyl)methyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111154158

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate (CID 119999867) is methyl 2-[4-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate is C/N=C(\NCc1cn(CC(=O)OC)nn1)N1CC(C)CC(C)C1.
What is the InChIKey of methyl 2-[4-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate?
The InChIKey is TVYOGANJNRNHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O2/c1-11-5-12(2)8-20(7-11)15(16-3)17-6-13-9-21(19-18-13)10-14(22)23-4/h9,11-12H,5-8,10H2,1-4H3,(H,16,17).
What are the key properties of methyl 2-[4-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate?
methyl 2-[4-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate has a molecular weight of 322.41 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 119999867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).