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

C19H27ClN6 — CID 111357910

IUPAC1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C19H27ClN6/c1-21-19(22-11-9-15-6-5-7-16(20)14-15)23-12-10-18-25-24-17-8-3-2-4-13-26(17)18/h5-7,14H,2-4,8-13H2,1H3,(H2,21,22,23)
InChIKeyMZNWLUJKMXSMNL-UHFFFAOYSA-N
MW374.92 g/mol
LogP2.61
Rot. Bonds6

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

1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (PubChem CID 111357910) has the molecular formula C19H27ClN6 and a molecular weight of 374.92 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
PubChem CID111357910
Molecular FormulaC19H27ClN6
Molecular Weight374.92 g/mol
Exact Mass374.20
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C19H27ClN6/c1-21-19(22-11-9-15-6-5-7-16(20)14-15)23-12-10-18-25-24-17-8-3-2-4-13-26(17)18/h5-7,14H,2-4,8-13H2,1H3,(H2,21,22,23)
InChIKeyMZNWLUJKMXSMNL-UHFFFAOYSA-N
XLogP2.61
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.92
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668884
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111357837
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111197575
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111215190
1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 16609027
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111892047
2-methyl-1-(2-phenoxyethyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111006496
2-methyl-1-(2-phenylsulfanylpropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111676777
2-methyl-1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 110982856
2-(3-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 51304479
1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide
CID 60544393

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (CID 111357910) is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is C/N=C(\NCCc1cccc(Cl)c1)NCCc1nnc2n1CCCCC2.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
The InChIKey is MZNWLUJKMXSMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN6/c1-21-19(22-11-9-15-6-5-7-16(20)14-15)23-12-10-18-25-24-17-8-3-2-4-13-26(17)18/h5-7,14H,2-4,8-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine has a molecular weight of 374.92 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111357910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).