1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine

C20H32N6O2 — CID 111513426

IUPAC1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1cccc(OC)c1)NCCn1cnnc1CC
InChIInChI=1S/C20H32N6O2/c1-4-19-25-24-16-26(19)12-11-22-20(21-10-7-13-28-5-2)23-15-17-8-6-9-18(14-17)27-3/h6,8-9,14,16H,4-5,7,10-13,15H2,1-3H3,(H2,21,22,23)
InChIKeyJZHMNRSADMNQQC-UHFFFAOYSA-N
MW388.52 g/mol
LogP2.01
Rot. Bonds12

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

1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine (PubChem CID 111513426) has the molecular formula C20H32N6O2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine
PubChem CID111513426
Molecular FormulaC20H32N6O2
Molecular Weight388.52 g/mol
Exact Mass388.26
IUPAC Name1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1cccc(OC)c1)NCCn1cnnc1CC
InChIInChI=1S/C20H32N6O2/c1-4-19-25-24-16-26(19)12-11-22-20(21-10-7-13-28-5-2)23-15-17-8-6-9-18(14-17)27-3/h6,8-9,14,16H,4-5,7,10-13,15H2,1-3H3,(H2,21,22,23)
InChIKeyJZHMNRSADMNQQC-UHFFFAOYSA-N
XLogP2.01
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.01
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

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111513413
1-benzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111513418
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111513404
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111494697
1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111513761
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111698606
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700973
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511735
2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111516881
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700203
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111514468
1-(4-ethoxybutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700319

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine (CID 111513426) is 1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine is CCOCCCN/C(=N\Cc1cccc(OC)c1)NCCn1cnnc1CC.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine?
The InChIKey is JZHMNRSADMNQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2/c1-4-19-25-24-16-26(19)12-11-22-20(21-10-7-13-28-5-2)23-15-17-8-6-9-18(14-17)27-3/h6,8-9,14,16H,4-5,7,10-13,15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine?
1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine has a molecular weight of 388.52 g/mol, XLogP of 2.01, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111513426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).