3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide

C22H36IN7 — CID 111519458

IUPAC3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCn1cnnc1CC)N(C)Cc1ccc(N2CCCCC2)cc1.I
InChIInChI=1S/C22H35N7.HI/c1-4-21-26-25-18-29(21)16-13-24-22(23-5-2)27(3)17-19-9-11-20(12-10-19)28-14-7-6-8-15-28;/h9-12,18H,4-8,13-17H2,1-3H3,(H,23,24);1H
InChIKeyHPQZIMUOKMHHOZ-UHFFFAOYSA-N
MW525.48 g/mol
LogP3.55
Rot. Bonds8

About 3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide

3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111519458) has the molecular formula C22H36IN7 and a molecular weight of 525.48 g/mol. Its IUPAC name is 3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111519458
Molecular FormulaC22H36IN7
Molecular Weight525.48 g/mol
Exact Mass525.21
IUPAC Name3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCn1cnnc1CC)N(C)Cc1ccc(N2CCCCC2)cc1.I
InChIInChI=1S/C22H35N7.HI/c1-4-21-26-25-18-29(21)16-13-24-22(23-5-2)27(3)17-19-9-11-20(12-10-19)28-14-7-6-8-15-28;/h9-12,18H,4-8,13-17H2,1-3H3,(H,23,24);1H
InChIKeyHPQZIMUOKMHHOZ-UHFFFAOYSA-N
XLogP3.55
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
CID 111514980
3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519484
3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111985121
2-[[ethylamino-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111414530
1-benzyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine
CID 136924475
1,2-dibenzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111492611
1-[(4-ethylphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111514222
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111698990
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111414398
2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111514780
3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483316
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111698991

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide (CID 111519458) is 3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\CCn1cnnc1CC)N(C)Cc1ccc(N2CCCCC2)cc1.I.
What is the InChIKey of 3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is HPQZIMUOKMHHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7.HI/c1-4-21-26-25-18-29(21)16-13-24-22(23-5-2)27(3)17-19-9-11-20(12-10-19)28-14-7-6-8-15-28;/h9-12,18H,4-8,13-17H2,1-3H3,(H,23,24);1H.
What are the key properties of 3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide?
3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 525.48 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111519458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).