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

C19H29ClN6 — CID 111512077

IUPAC2-butyl-1-[2-(4-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCCC/N=C(/NCCc1ccc(Cl)cc1)NCCn1cnnc1CC
InChIInChI=1S/C19H29ClN6/c1-3-5-11-21-19(22-12-10-16-6-8-17(20)9-7-16)23-13-14-26-15-24-25-18(26)4-2/h6-9,15H,3-5,10-14H2,1-2H3,(H2,21,22,23)
InChIKeyPCYVDGBKBWRJNA-UHFFFAOYSA-N
MW376.94 g/mol
LogP3.07
Rot. Bonds10

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

2-butyl-1-[2-(4-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (PubChem CID 111512077) has the molecular formula C19H29ClN6 and a molecular weight of 376.94 g/mol. Its IUPAC name is 2-butyl-1-[2-(4-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-butyl-1-[2-(4-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
PubChem CID111512077
Molecular FormulaC19H29ClN6
Molecular Weight376.94 g/mol
Exact Mass376.21
IUPAC Name2-butyl-1-[2-(4-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCCC/N=C(/NCCc1ccc(Cl)cc1)NCCn1cnnc1CC
InChIInChI=1S/C19H29ClN6/c1-3-5-11-21-19(22-12-10-16-6-8-17(20)9-7-16)23-13-14-26-15-24-25-18(26)4-2/h6-9,15H,3-5,10-14H2,1-2H3,(H2,21,22,23)
InChIKeyPCYVDGBKBWRJNA-UHFFFAOYSA-N
XLogP3.07
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.94
LogP ≤ 53.07
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

2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111512598
2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111701183
N-(4-chlorophenyl)-4-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]butanamide
CID 111699551
2-butyl-1-[1-(4-ethylphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111515631
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111516924
2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111701393
2-[(4-chlorophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111510487
1-[2-(4-tert-butylphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700641
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenylpropyl)-3-prop-2-enylguanidine;hydroiodide
CID 136923523
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111510577
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111700609
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111196589

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[2-(4-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-butyl-1-[2-(4-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (CID 111512077) is 2-butyl-1-[2-(4-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-butyl-1-[2-(4-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-butyl-1-[2-(4-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is CCCC/N=C(/NCCc1ccc(Cl)cc1)NCCn1cnnc1CC.
What is the InChIKey of 2-butyl-1-[2-(4-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The InChIKey is PCYVDGBKBWRJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN6/c1-3-5-11-21-19(22-12-10-16-6-8-17(20)9-7-16)23-13-14-26-15-24-25-18(26)4-2/h6-9,15H,3-5,10-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-butyl-1-[2-(4-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
2-butyl-1-[2-(4-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine has a molecular weight of 376.94 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[2-(4-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111512077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).