1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine

C24H33N7O — CID 110057286

IUPAC1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine
SMILESCc1nc2n(n1)CCCC2N/C(=N/CCCN(C)c1ccccc1)NCCc1ccco1
InChIInChI=1S/C24H33N7O/c1-19-27-23-22(12-6-17-31(23)29-19)28-24(26-15-13-21-11-7-18-32-21)25-14-8-16-30(2)20-9-4-3-5-10-20/h3-5,7,9-11,18,22H,6,8,12-17H2,1-2H3,(H2,25,26,28)
InChIKeyVMJYEYJSVBZPDY-UHFFFAOYSA-N
MW435.58 g/mol
LogP3.32
Rot. Bonds9

About 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine

1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine (PubChem CID 110057286) has the molecular formula C24H33N7O and a molecular weight of 435.58 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine
PubChem CID110057286
Molecular FormulaC24H33N7O
Molecular Weight435.58 g/mol
Exact Mass435.27
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine
SMILESCc1nc2n(n1)CCCC2N/C(=N/CCCN(C)c1ccccc1)NCCc1ccco1
InChIInChI=1S/C24H33N7O/c1-19-27-23-22(12-6-17-31(23)29-19)28-24(26-15-13-21-11-7-18-32-21)25-14-8-16-30(2)20-9-4-3-5-10-20/h3-5,7,9-11,18,22H,6,8,12-17H2,1-2H3,(H2,25,26,28)
InChIKeyVMJYEYJSVBZPDY-UHFFFAOYSA-N
XLogP3.32
TPSA83.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[N-[2-(furan-2-yl)ethyl]-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxamide
CID 110055026
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine
CID 110057300
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide
CID 110057299
2-[2-(furan-2-yl)ethyl]-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-(1-phenylethyl)guanidine
CID 110057288
1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059911
1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136922976
1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine
CID 110051856
1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648605
1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111255400
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111353747
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110050624
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111907014

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine (CID 110057286) is 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine is Cc1nc2n(n1)CCCC2N/C(=N/CCCN(C)c1ccccc1)NCCc1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine?
The InChIKey is VMJYEYJSVBZPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O/c1-19-27-23-22(12-6-17-31(23)29-19)28-24(26-15-13-21-11-7-18-32-21)25-14-8-16-30(2)20-9-4-3-5-10-20/h3-5,7,9-11,18,22H,6,8,12-17H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine?
1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine has a molecular weight of 435.58 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine is sourced from PubChem (CID 110057286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).