1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine

C20H23ClN6 — CID 111357952

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCCc1cccc(Cl)c1
InChIInChI=1S/C20H23ClN6/c1-2-23-20(24-11-10-16-4-3-5-18(21)12-16)25-13-17-6-8-19(9-7-17)27-15-22-14-26-27/h3-9,12,14-15H,2,10-11,13H2,1H3,(H2,23,24,25)
InChIKeyMDDZDVHCIUVZBO-UHFFFAOYSA-N
MW382.90 g/mol
LogP3.22
Rot. Bonds7

About 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (PubChem CID 111357952) has the molecular formula C20H23ClN6 and a molecular weight of 382.90 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
PubChem CID111357952
Molecular FormulaC20H23ClN6
Molecular Weight382.90 g/mol
Exact Mass382.17
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCCc1cccc(Cl)c1
InChIInChI=1S/C20H23ClN6/c1-2-23-20(24-11-10-16-4-3-5-18(21)12-16)25-13-17-6-8-19(9-7-17)27-15-22-14-26-27/h3-9,12,14-15H,2,10-11,13H2,1H3,(H2,23,24,25)
InChIKeyMDDZDVHCIUVZBO-UHFFFAOYSA-N
XLogP3.22
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.22
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-(4-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111196812
1-ethyl-3-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111134206
3-[2-[[N-ethyl-N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670122
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111358154
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 110939890
1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111628688
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110939889
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111209034
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111247965
1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 111357504
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111277189
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111358024

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (CID 111357952) is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCCc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is MDDZDVHCIUVZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6/c1-2-23-20(24-11-10-16-4-3-5-18(21)12-16)25-13-17-6-8-19(9-7-17)27-15-22-14-26-27/h3-9,12,14-15H,2,10-11,13H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 382.90 g/mol, XLogP of 3.22, 7 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]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111357952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).