1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

C18H30IN7O — CID 111008294

IUPAC1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)NCC(c1ccco1)N1CCCC1.I
InChIInChI=1S/C18H29N7O.HI/c1-3-19-18(21-13-17-23-22-14-24(17)4-2)20-12-15(16-8-7-11-26-16)25-9-5-6-10-25;/h7-8,11,14-15H,3-6,9-10,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyCWMJPPQXEBKQQD-UHFFFAOYSA-N
MW487.39 g/mol
LogP2.40
Rot. Bonds8

About 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111008294) has the molecular formula C18H30IN7O and a molecular weight of 487.39 g/mol. Its IUPAC name is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
PubChem CID111008294
Molecular FormulaC18H30IN7O
Molecular Weight487.39 g/mol
Exact Mass487.16
IUPAC Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)NCC(c1ccco1)N1CCCC1.I
InChIInChI=1S/C18H29N7O.HI/c1-3-19-18(21-13-17-23-22-14-24(17)4-2)20-12-15(16-8-7-11-26-16)25-9-5-6-10-25;/h7-8,11,14-15H,3-6,9-10,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyCWMJPPQXEBKQQD-UHFFFAOYSA-N
XLogP2.40
TPSA83.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 52.40
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea
CID 95131195
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111304263
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111304401
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111514918
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111514915
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257443
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111304290
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111008064
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111008094
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111007073
2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111580790

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 111008294) is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is CCN/C(=N\Cc1nncn1CC)NCC(c1ccco1)N1CCCC1.I.
What is the InChIKey of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The InChIKey is CWMJPPQXEBKQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O.HI/c1-3-19-18(21-13-17-23-22-14-24(17)4-2)20-12-15(16-8-7-11-26-16)25-9-5-6-10-25;/h7-8,11,14-15H,3-6,9-10,12-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 487.39 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111008294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).