1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine

C23H33FN6 — CID 111638898

IUPAC1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCCc1nnc2n1CCCCC2
InChIInChI=1S/C23H33FN6/c1-2-25-22(27-17-23(12-13-23)18-8-6-9-19(24)16-18)26-14-7-11-21-29-28-20-10-4-3-5-15-30(20)21/h6,8-9,16H,2-5,7,10-15,17H2,1H3,(H2,25,26,27)
InChIKeyWVQCMNWXPZLQMS-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.36
Rot. Bonds8

About 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine

1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (PubChem CID 111638898) has the molecular formula C23H33FN6 and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
PubChem CID111638898
Molecular FormulaC23H33FN6
Molecular Weight412.56 g/mol
Exact Mass412.28
IUPAC Name1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCCc1nnc2n1CCCCC2
InChIInChI=1S/C23H33FN6/c1-2-25-22(27-17-23(12-13-23)18-8-6-9-19(24)16-18)26-14-7-11-21-29-28-20-10-4-3-5-15-30(20)21/h6,8-9,16H,2-5,7,10-15,17H2,1H3,(H2,25,26,27)
InChIKeyWVQCMNWXPZLQMS-UHFFFAOYSA-N
XLogP3.36
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111625008
1-ethyl-2-propyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111226425
2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111569202
1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258320
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111361927
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111638365
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111395376
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111954719
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111638710
1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848137
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111330623
1-(2-ethoxyethyl)-3-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111639072

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (CID 111638898) is 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is CCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCCc1nnc2n1CCCCC2.
What is the InChIKey of 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?
The InChIKey is WVQCMNWXPZLQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN6/c1-2-25-22(27-17-23(12-13-23)18-8-6-9-19(24)16-18)26-14-7-11-21-29-28-20-10-4-3-5-15-30(20)21/h6,8-9,16H,2-5,7,10-15,17H2,1H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine has a molecular weight of 412.56 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is sourced from PubChem (CID 111638898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).