2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide

C18H33IN4 — CID 111128268

IUPAC2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/Cc1ccc(CN(C)C)cc1)NCC.I
InChIInChI=1S/C18H32N4.HI/c1-5-7-8-13-20-18(19-6-2)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
InChIKeyPTIHWCGEZMWLJX-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.61
Rot. Bonds9

About 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide

2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide (PubChem CID 111128268) has the molecular formula C18H33IN4 and a molecular weight of 432.39 g/mol. Its IUPAC name is 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
PubChem CID111128268
Molecular FormulaC18H33IN4
Molecular Weight432.39 g/mol
Exact Mass432.17
IUPAC Name2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/Cc1ccc(CN(C)C)cc1)NCC.I
InChIInChI=1S/C18H32N4.HI/c1-5-7-8-13-20-18(19-6-2)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
InChIKeyPTIHWCGEZMWLJX-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-ethyl-2-[(4-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111128660
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692803
1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111160876
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978892
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine
CID 111417587
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111160762
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine
CID 111161689
1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130255
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111232284
1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111867535
1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine
CID 111131622
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111161118

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide?
The IUPAC name of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide (CID 111128268) is 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide is CCCCCN/C(=N/Cc1ccc(CN(C)C)cc1)NCC.I.
What is the InChIKey of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide?
The InChIKey is PTIHWCGEZMWLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4.HI/c1-5-7-8-13-20-18(19-6-2)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 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide?
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;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 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111128268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).