N,N-diethyl-2-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]-methylamino]acetamide

C18H29N7O — CID 111010197

IUPACN,N-diethyl-2-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\CCc1nnc2ccccn12)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C18H29N7O/c1-5-19-18(23(4)14-17(26)24(6-2)7-3)20-12-11-16-22-21-15-10-8-9-13-25(15)16/h8-10,13H,5-7,11-12,14H2,1-4H3,(H,19,20)
InChIKeyYIDNVAUQYJAGPY-UHFFFAOYSA-N
MW359.48 g/mol
LogP1.04
Rot. Bonds8

About N,N-diethyl-2-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]-methylamino]acetamide

N,N-diethyl-2-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]-methylamino]acetamide (PubChem CID 111010197) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]-methylamino]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]-methylamino]acetamide
PubChem CID111010197
Molecular FormulaC18H29N7O
Molecular Weight359.48 g/mol
Exact Mass359.24
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\CCc1nnc2ccccn12)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C18H29N7O/c1-5-19-18(23(4)14-17(26)24(6-2)7-3)20-12-11-16-22-21-15-10-8-9-13-25(15)16/h8-10,13H,5-7,11-12,14H2,1-4H3,(H,19,20)
InChIKeyYIDNVAUQYJAGPY-UHFFFAOYSA-N
XLogP1.04
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 51.04
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

N,N-diethyl-2-[[N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)carbamimidoyl]-methylamino]acetamide
CID 111010087
N,N-diethyl-2-[[N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010086
3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111283160
1,3-diethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 110914504
3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111414658
1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111694807
N,N-diethyl-2-[[N-ethyl-N'-[2-(3-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111010137
ethyl 4-[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162578
N,N-diethyl-2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-methylamino]acetamide
CID 111009757
ethyl 4-[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162577
2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009913
2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111010005

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]-methylamino]acetamide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]-methylamino]acetamide (CID 111010197) is N,N-diethyl-2-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]-methylamino]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]-methylamino]acetamide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]-methylamino]acetamide is CCN/C(=N\CCc1nnc2ccccn12)N(C)CC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]-methylamino]acetamide?
The InChIKey is YIDNVAUQYJAGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O/c1-5-19-18(23(4)14-17(26)24(6-2)7-3)20-12-11-16-22-21-15-10-8-9-13-25(15)16/h8-10,13H,5-7,11-12,14H2,1-4H3,(H,19,20).
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]-methylamino]acetamide?
N,N-diethyl-2-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]-methylamino]acetamide has a molecular weight of 359.48 g/mol, XLogP of 1.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]-methylamino]acetamide is sourced from PubChem (CID 111010197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).