1-[1-(3,4-dipropoxyphenyl)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine

C24H38N6O2 — CID 136923677

IUPAC1-[1-(3,4-dipropoxyphenyl)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CCn1cnnc1CC)NC(C)c1ccc(OCCC)c(OCCC)c1
InChIInChI=1S/C24H38N6O2/c1-6-12-25-24(26-13-14-30-18-27-29-23(30)9-4)28-19(5)20-10-11-21(31-15-7-2)22(17-20)32-16-8-3/h6,10-11,17-19H,1,7-9,12-16H2,2-5H3,(H2,25,26,28)
InChIKeySIZFTZDQVJBYFB-UHFFFAOYSA-N
MW442.61 g/mol
LogP3.90
Rot. Bonds14

About 1-[1-(3,4-dipropoxyphenyl)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine

1-[1-(3,4-dipropoxyphenyl)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine (PubChem CID 136923677) has the molecular formula C24H38N6O2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 1-[1-(3,4-dipropoxyphenyl)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[1-(3,4-dipropoxyphenyl)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine
PubChem CID136923677
Molecular FormulaC24H38N6O2
Molecular Weight442.61 g/mol
Exact Mass442.31
IUPAC Name1-[1-(3,4-dipropoxyphenyl)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CCn1cnnc1CC)NC(C)c1ccc(OCCC)c(OCCC)c1
InChIInChI=1S/C24H38N6O2/c1-6-12-25-24(26-13-14-30-18-27-29-23(30)9-4)28-19(5)20-10-11-21(31-15-7-2)22(17-20)32-16-8-3/h6,10-11,17-19H,1,7-9,12-16H2,2-5H3,(H2,25,26,28)
InChIKeySIZFTZDQVJBYFB-UHFFFAOYSA-N
XLogP3.90
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(1-naphthalen-2-ylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 136923624
2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136923706
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111514723
1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136923467
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine
CID 111518055
1-[1-(3,4-dichlorophenyl)ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111515731
2-butyl-1-[1-(4-ethylphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111515631
1-[1-(3,4-dichlorophenyl)ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111515730
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111512249
2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038085
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111297747
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 136924568

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dipropoxyphenyl)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-[1-(3,4-dipropoxyphenyl)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine (CID 136923677) is 1-[1-(3,4-dipropoxyphenyl)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[1-(3,4-dipropoxyphenyl)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-[1-(3,4-dipropoxyphenyl)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine is C=CCN/C(=N\CCn1cnnc1CC)NC(C)c1ccc(OCCC)c(OCCC)c1.
What is the InChIKey of 1-[1-(3,4-dipropoxyphenyl)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine?
The InChIKey is SIZFTZDQVJBYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O2/c1-6-12-25-24(26-13-14-30-18-27-29-23(30)9-4)28-19(5)20-10-11-21(31-15-7-2)22(17-20)32-16-8-3/h6,10-11,17-19H,1,7-9,12-16H2,2-5H3,(H2,25,26,28).
What are the key properties of 1-[1-(3,4-dipropoxyphenyl)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine?
1-[1-(3,4-dipropoxyphenyl)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine has a molecular weight of 442.61 g/mol, XLogP of 3.90, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dipropoxyphenyl)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 136923677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).