1-butan-2-yl-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide

C18H33IN4 — CID 110945097

IUPAC1-butan-2-yl-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(C(CN/C(=N/C)NC(C)CC)N(C)C)cc1.I
InChIInChI=1S/C18H32N4.HI/c1-7-14(3)21-18(19-4)20-13-17(22(5)6)16-11-9-15(8-2)10-12-16;/h9-12,14,17H,7-8,13H2,1-6H3,(H2,19,20,21);1H
InChIKeyFVULYVIQCSILSH-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.43
Rot. Bonds7

About 1-butan-2-yl-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide

1-butan-2-yl-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 110945097) has the molecular formula C18H33IN4 and a molecular weight of 432.39 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID110945097
Molecular FormulaC18H33IN4
Molecular Weight432.39 g/mol
Exact Mass432.17
IUPAC Name1-butan-2-yl-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(C(CN/C(=N/C)NC(C)CC)N(C)C)cc1.I
InChIInChI=1S/C18H32N4.HI/c1-7-14(3)21-18(19-4)20-13-17(22(5)6)16-11-9-15(8-2)10-12-16;/h9-12,14,17H,7-8,13H2,1-6H3,(H2,19,20,21);1H
InChIKeyFVULYVIQCSILSH-UHFFFAOYSA-N
XLogP3.43
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze 1-butan-2-yl-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111237883
1-butan-2-yl-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine
CID 111978856
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706908
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001942
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018871
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523098
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203240
1-butan-2-yl-2-methyl-3-[2-(N-methylanilino)propyl]guanidine
CID 110943546
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179722
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111126649
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111227153
(2R)-2-amino-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]propanamide;dihydrochloride
CID 119831113

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 110945097) is 1-butan-2-yl-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide is CCc1ccc(C(CN/C(=N/C)NC(C)CC)N(C)C)cc1.I.
What is the InChIKey of 1-butan-2-yl-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is FVULYVIQCSILSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4.HI/c1-7-14(3)21-18(19-4)20-13-17(22(5)6)16-11-9-15(8-2)10-12-16;/h9-12,14,17H,7-8,13H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of 1-butan-2-yl-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-butan-2-yl-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 432.39 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110945097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).