1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide

C18H33IN4 — CID 111161874

IUPAC1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCc1ccc(CN(C)C)cc1.I
InChIInChI=1S/C18H32N4.HI/c1-5-6-7-8-13-20-18(19-2)21-14-16-9-11-17(12-10-16)15-22(3)4;/h9-12H,5-8,13-15H2,1-4H3,(H2,19,20,21);1H
InChIKeyNUZXFJFKQBKBET-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.61
Rot. Bonds9

About 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide

1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide (PubChem CID 111161874) has the molecular formula C18H33IN4 and a molecular weight of 432.39 g/mol. Its IUPAC name is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
PubChem CID111161874
Molecular FormulaC18H33IN4
Molecular Weight432.39 g/mol
Exact Mass432.17
IUPAC Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCc1ccc(CN(C)C)cc1.I
InChIInChI=1S/C18H32N4.HI/c1-5-6-7-8-13-20-18(19-2)21-14-16-9-11-17(12-10-16)15-22(3)4;/h9-12H,5-8,13-15H2,1-4H3,(H2,19,20,21);1H
InChIKeyNUZXFJFKQBKBET-UHFFFAOYSA-N
XLogP3.61
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.61
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-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945834
N,N-dimethyl-4-[[(N'-methyl-N-nonylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111386192
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941949
1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111151748
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide
CID 111386036
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-pentylguanidine
CID 111130328
2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111128476
1-benzyl-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 110954316
N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 111161285
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978891
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345421
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401906

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide (CID 111161874) is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide is CCCCCCN/C(=N\C)NCc1ccc(CN(C)C)cc1.I.
What is the InChIKey of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide?
The InChIKey is NUZXFJFKQBKBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4.HI/c1-5-6-7-8-13-20-18(19-2)21-14-16-9-11-17(12-10-16)15-22(3)4;/h9-12H,5-8,13-15H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide?
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide has a molecular weight of 432.39 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111161874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).