2-[4-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide

C20H32N8O — CID 111990775

IUPAC2-[4-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCC(N/C(=N/C)NCCc2nnc3ccccn23)CC1
InChIInChI=1S/C20H32N8O/c1-3-10-22-19(29)15-27-13-8-16(9-14-27)24-20(21-2)23-11-7-18-26-25-17-6-4-5-12-28(17)18/h4-6,12,16H,3,7-11,13-15H2,1-2H3,(H,22,29)(H2,21,23,24)
InChIKeyPMBACASNEFZGFQ-UHFFFAOYSA-N
MW400.53 g/mol
LogP0.43
Rot. Bonds8

About 2-[4-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide

2-[4-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide (PubChem CID 111990775) has the molecular formula C20H32N8O and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-[4-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
PubChem CID111990775
Molecular FormulaC20H32N8O
Molecular Weight400.53 g/mol
Exact Mass400.27
IUPAC Name2-[4-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCC(N/C(=N/C)NCCc2nnc3ccccn23)CC1
InChIInChI=1S/C20H32N8O/c1-3-10-22-19(29)15-27-13-8-16(9-14-27)24-20(21-2)23-11-7-18-26-25-17-6-4-5-12-28(17)18/h4-6,12,16H,3,7-11,13-15H2,1-2H3,(H,22,29)(H2,21,23,24)
InChIKeyPMBACASNEFZGFQ-UHFFFAOYSA-N
XLogP0.43
TPSA98.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 50.43
H-Bond Donors ≤ 53
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

2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111990776
1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111990688
2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 111990745
ethyl 4-[[N'-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111765848
2-methyl-1-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111997080
2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 111990744
1-(3,5-dimethylcyclohexyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111995639
1-[1-(3-fluorophenyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111992629
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111917669
3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
CID 111993492
2-(4-ethylpiperazin-1-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 131926706
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111019257

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide (CID 111990775) is 2-[4-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide is CCCNC(=O)CN1CCC(N/C(=N/C)NCCc2nnc3ccccn23)CC1.
What is the InChIKey of 2-[4-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
The InChIKey is PMBACASNEFZGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N8O/c1-3-10-22-19(29)15-27-13-8-16(9-14-27)24-20(21-2)23-11-7-18-26-25-17-6-4-5-12-28(17)18/h4-6,12,16H,3,7-11,13-15H2,1-2H3,(H,22,29)(H2,21,23,24).
What are the key properties of 2-[4-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
2-[4-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide has a molecular weight of 400.53 g/mol, XLogP of 0.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide is sourced from PubChem (CID 111990775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).