1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide

C18H33IN4 — CID 111200143

IUPAC1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccccc1)NCC(C)(C)CN(C)C.I
InChIInChI=1S/C18H32N4.HI/c1-18(2,15-22(4)5)14-21-17(19-3)20-13-9-12-16-10-7-6-8-11-16;/h6-8,10-11H,9,12-15H2,1-5H3,(H2,19,20,21);1H
InChIKeyAFDCSXGQSBMUIT-UHFFFAOYSA-N
MW432.39 g/mol
LogP2.99
Rot. Bonds8

About 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide

1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111200143) has the molecular formula C18H33IN4 and a molecular weight of 432.39 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111200143
Molecular FormulaC18H33IN4
Molecular Weight432.39 g/mol
Exact Mass432.17
IUPAC Name1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccccc1)NCC(C)(C)CN(C)C.I
InChIInChI=1S/C18H32N4.HI/c1-18(2,15-22(4)5)14-21-17(19-3)20-13-9-12-16-10-7-6-8-11-16;/h6-8,10-11H,9,12-15H2,1-5H3,(H2,19,20,21);1H
InChIKeyAFDCSXGQSBMUIT-UHFFFAOYSA-N
XLogP2.99
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[2-(3-chlorophenyl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide
CID 111358195
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230733
1-[3-(dimethylamino)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135588
1-(2-ethoxyethyl)-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198953
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224966
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691207
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199961
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide
CID 111380250
1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111619132
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198733
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978250
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111835974

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111200143) is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide is C/N=C(/NCCCc1ccccc1)NCC(C)(C)CN(C)C.I.
What is the InChIKey of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is AFDCSXGQSBMUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4.HI/c1-18(2,15-22(4)5)14-21-17(19-3)20-13-9-12-16-10-7-6-8-11-16;/h6-8,10-11H,9,12-15H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 432.39 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111200143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).