2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide

C19H31IN6O — CID 111791279

IUPAC2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cnn(C)c1)N(C)C)NCCOc1ccccc1.I
InChIInChI=1S/C19H30N6O.HI/c1-5-20-19(21-11-12-26-17-9-7-6-8-10-17)22-14-18(24(2)3)16-13-23-25(4)15-16;/h6-10,13,15,18H,5,11-12,14H2,1-4H3,(H2,20,21,22);1H
InChIKeyUANYUFJJECBSSE-UHFFFAOYSA-N
MW486.40 g/mol
LogP2.27
Rot. Bonds9

About 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide

2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111791279) has the molecular formula C19H31IN6O and a molecular weight of 486.40 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111791279
Molecular FormulaC19H31IN6O
Molecular Weight486.40 g/mol
Exact Mass486.16
IUPAC Name2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cnn(C)c1)N(C)C)NCCOc1ccccc1.I
InChIInChI=1S/C19H30N6O.HI/c1-5-20-19(21-11-12-26-17-9-7-6-8-10-17)22-14-18(24(2)3)16-13-23-25(4)15-16;/h6-10,13,15,18H,5,11-12,14H2,1-4H3,(H2,20,21,22);1H
InChIKeyUANYUFJJECBSSE-UHFFFAOYSA-N
XLogP2.27
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 52.27
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006544
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111797601
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111795378
N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109428156
1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine
CID 111793697
2-[2-(dimethylamino)-2-phenylethyl]-1,3-diethylguanidine;hydroiodide
CID 110924919
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111792877
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111792482
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111794891
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111655993
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005756
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111277541

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111791279) is 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1cnn(C)c1)N(C)C)NCCOc1ccccc1.I.
What is the InChIKey of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is UANYUFJJECBSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O.HI/c1-5-20-19(21-11-12-26-17-9-7-6-8-10-17)22-14-18(24(2)3)16-13-23-25(4)15-16;/h6-10,13,15,18H,5,11-12,14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 486.40 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111791279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).