1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine

C22H28N6O2 — CID 109460128

IUPAC1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C22H28N6O2/c1-3-23-22(27-19-9-5-10-20(14-19)30-12-6-11-29-2)24-15-17-7-4-8-18(13-17)21-25-16-26-28-21/h4-5,7-10,13-14,16H,3,6,11-12,15H2,1-2H3,(H2,23,24,27)(H,25,26,28)
InChIKeyLWHDQSQOCKFBAB-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.46
Rot. Bonds10

About 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine

1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (PubChem CID 109460128) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
PubChem CID109460128
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C22H28N6O2/c1-3-23-22(27-19-9-5-10-20(14-19)30-12-6-11-29-2)24-15-17-7-4-8-18(13-17)21-25-16-26-28-21/h4-5,7-10,13-14,16H,3,6,11-12,15H2,1-2H3,(H2,23,24,27)(H,25,26,28)
InChIKeyLWHDQSQOCKFBAB-UHFFFAOYSA-N
XLogP3.46
TPSA96.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461990
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460644
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 109460234
methyl N-[4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]phenyl]carbamate
CID 109460588
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461262
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790638
4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 109460557
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111790637
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109461339
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462209
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 109460938

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (CID 109460128) is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The InChIKey is LWHDQSQOCKFBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-3-23-22(27-19-9-5-10-20(14-19)30-12-6-11-29-2)24-15-17-7-4-8-18(13-17)21-25-16-26-28-21/h4-5,7-10,13-14,16H,3,6,11-12,15H2,1-2H3,(H2,23,24,27)(H,25,26,28).
What are the key properties of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine has a molecular weight of 408.51 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 109460128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).