1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide

C19H38IN7 — CID 136923467

IUPAC1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CCn1cnnc1CC)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C19H37N7.HI/c1-6-12-20-19(21-13-15-26-16-22-24-18(26)7-2)23-17(5)11-10-14-25(8-3)9-4;/h6,16-17H,1,7-15H2,2-5H3,(H2,20,21,23);1H
InChIKeyPWGNAMKSZLTRED-UHFFFAOYSA-N
MW491.47 g/mol
LogP2.69
Rot. Bonds13

About 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136923467) has the molecular formula C19H38IN7 and a molecular weight of 491.47 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID136923467
Molecular FormulaC19H38IN7
Molecular Weight491.47 g/mol
Exact Mass491.22
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CCn1cnnc1CC)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C19H37N7.HI/c1-6-12-20-19(21-13-15-26-16-22-24-18(26)7-2)23-17(5)11-10-14-25(8-3)9-4;/h6,16-17H,1,7-15H2,2-5H3,(H2,20,21,23);1H
InChIKeyPWGNAMKSZLTRED-UHFFFAOYSA-N
XLogP2.69
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(diethylamino)pentan-2-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111509804
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide
CID 111512042
2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(1-naphthalen-2-ylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 136923624
1-butan-2-yl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111492115
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-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 110999307
1-[1-(3,4-dipropoxyphenyl)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine
CID 136923677
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenylpropyl)-3-prop-2-enylguanidine;hydroiodide
CID 136923523
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111511459
2-[[[5-(diethylamino)pentan-2-ylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110999511
2-(3-ethoxypropyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine
CID 111512572
N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
CID 136923529

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide (CID 136923467) is 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\CCn1cnnc1CC)NC(C)CCCN(CC)CC.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is PWGNAMKSZLTRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N7.HI/c1-6-12-20-19(21-13-15-26-16-22-24-18(26)7-2)23-17(5)11-10-14-25(8-3)9-4;/h6,16-17H,1,7-15H2,2-5H3,(H2,20,21,23);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 491.47 g/mol, XLogP of 2.69, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136923467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).