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

C19H33N7O — CID 136923661

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CCCN1CCCCCC1=O)NCCn1cnnc1CC
InChIInChI=1S/C19H33N7O/c1-3-10-20-19(22-12-15-26-16-23-24-17(26)4-2)21-11-8-14-25-13-7-5-6-9-18(25)27/h3,16H,1,4-15H2,2H3,(H2,20,21,22)
InChIKeyFQSMURSTMAZMTA-UHFFFAOYSA-N
MW375.52 g/mol
LogP1.35
Rot. Bonds10

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-enylguanidine (PubChem CID 136923661) has the molecular formula C19H33N7O and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-enylguanidine
PubChem CID136923661
Molecular FormulaC19H33N7O
Molecular Weight375.52 g/mol
Exact Mass375.27
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CCCN1CCCCCC1=O)NCCn1cnnc1CC
InChIInChI=1S/C19H33N7O/c1-3-10-20-19(22-12-15-26-16-23-24-17(26)4-2)21-11-8-14-25-13-7-5-6-9-18(25)27/h3,16H,1,4-15H2,2H3,(H2,20,21,22)
InChIKeyFQSMURSTMAZMTA-UHFFFAOYSA-N
XLogP1.35
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.35
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenylpropyl)-3-prop-2-enylguanidine;hydroiodide
CID 136923523
2-[(4-bromophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine
CID 111548647
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-enylguanidine
CID 136923663
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111492729
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide
CID 111510304
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 136924568
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495217
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine
CID 111514508
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111512249
1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111699719
1-[2-(diethylamino)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147916
1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111518004

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-enylguanidine (CID 136923661) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-enylguanidine is C=CCN/C(=N\CCCN1CCCCCC1=O)NCCn1cnnc1CC.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-enylguanidine?
The InChIKey is FQSMURSTMAZMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O/c1-3-10-20-19(22-12-15-26-16-23-24-17(26)4-2)21-11-8-14-25-13-7-5-6-9-18(25)27/h3,16H,1,4-15H2,2H3,(H2,20,21,22).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-enylguanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-enylguanidine has a molecular weight of 375.52 g/mol, XLogP of 1.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 136923661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).