1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide

C23H38IN7 — CID 111330879

IUPAC1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide
SMILESCCN(CCN/C(=N\Cc1nnc(C)n1C)NC1CCCCC1)c1cccc(C)c1.I
InChIInChI=1S/C23H37N7.HI/c1-5-30(21-13-9-10-18(2)16-21)15-14-24-23(26-20-11-7-6-8-12-20)25-17-22-28-27-19(3)29(22)4;/h9-10,13,16,20H,5-8,11-12,14-15,17H2,1-4H3,(H2,24,25,26);1H
InChIKeyPDZVXJKJTVJNER-UHFFFAOYSA-N
MW539.51 g/mol
LogP3.94
Rot. Bonds8

About 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide

1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide (PubChem CID 111330879) has the molecular formula C23H38IN7 and a molecular weight of 539.51 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide
PubChem CID111330879
Molecular FormulaC23H38IN7
Molecular Weight539.51 g/mol
Exact Mass539.22
IUPAC Name1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide
SMILESCCN(CCN/C(=N\Cc1nnc(C)n1C)NC1CCCCC1)c1cccc(C)c1.I
InChIInChI=1S/C23H37N7.HI/c1-5-30(21-13-9-10-18(2)16-21)15-14-24-23(26-20-11-7-6-8-12-20)25-17-22-28-27-19(3)29(22)4;/h9-10,13,16,20H,5-8,11-12,14-15,17H2,1-4H3,(H2,24,25,26);1H
InChIKeyPDZVXJKJTVJNER-UHFFFAOYSA-N
XLogP3.94
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.51
LogP ≤ 53.94
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'}

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111841821
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199915
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethoxyethyl)guanidine
CID 111885205
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295864
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111841410
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111330668
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 110990909
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 111491774
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2-diphenylethyl)guanidine
CID 111357370
1-cyclopentyl-3-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111841543
1-cyclohexyl-3-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111608848
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111330762

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide (CID 111330879) is 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide is CCN(CCN/C(=N\Cc1nnc(C)n1C)NC1CCCCC1)c1cccc(C)c1.I.
What is the InChIKey of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide?
The InChIKey is PDZVXJKJTVJNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7.HI/c1-5-30(21-13-9-10-18(2)16-21)15-14-24-23(26-20-11-7-6-8-12-20)25-17-22-28-27-19(3)29(22)4;/h9-10,13,16,20H,5-8,11-12,14-15,17H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide?
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide has a molecular weight of 539.51 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111330879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).