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

C17H29N7O — CID 119157751

IUPAC4-acetyl-N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCc2nnc(C)n2C1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C17H29N7O/c1-4-18-17(23-9-7-22(8-10-23)14(3)25)19-11-15-5-6-16-21-20-13(2)24(16)12-15/h15H,4-12H2,1-3H3,(H,18,19)
InChIKeySQCCCDQFPOILFU-UHFFFAOYSA-N
MW347.47 g/mol
LogP0.28
Rot. Bonds3

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

4-acetyl-N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide (PubChem CID 119157751) has the molecular formula C17H29N7O and a molecular weight of 347.47 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide
PubChem CID119157751
Molecular FormulaC17H29N7O
Molecular Weight347.47 g/mol
Exact Mass347.24
IUPAC Name4-acetyl-N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCc2nnc(C)n2C1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C17H29N7O/c1-4-18-17(23-9-7-22(8-10-23)14(3)25)19-11-15-5-6-16-21-20-13(2)24(16)12-15/h15H,4-12H2,1-3H3,(H,18,19)
InChIKeySQCCCDQFPOILFU-UHFFFAOYSA-N
XLogP0.28
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 50.28
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-ethyl-4-(2-methylpropanoyl)-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide
CID 119158019
N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-4-phenylpiperazine-1-carboximidamide
CID 119157745
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-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119157741
N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 119157901
1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119158957
4-acetyl-N-ethyl-N'-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 110964091
4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962488
4-acetyl-N-ethyl-N'-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964090
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119146145
N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboximidamide
CID 119159170
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119158332

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide (CID 119157751) is 4-acetyl-N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide is CCN/C(=N\CC1CCc2nnc(C)n2C1)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is SQCCCDQFPOILFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O/c1-4-18-17(23-9-7-22(8-10-23)14(3)25)19-11-15-5-6-16-21-20-13(2)24(16)12-15/h15H,4-12H2,1-3H3,(H,18,19).
What are the key properties of 4-acetyl-N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide?
4-acetyl-N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 347.47 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 119157751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).