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

C18H33IN4 — CID 110978892

IUPAC2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN(C)C)cc1)NCCC(C)C.I
InChIInChI=1S/C18H32N4.HI/c1-6-19-18(20-12-11-15(2)3)21-13-16-7-9-17(10-8-16)14-22(4)5;/h7-10,15H,6,11-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyZEGAVWFQYWCAKK-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.47
Rot. Bonds8

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

2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 110978892) 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-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
PubChem CID110978892
Molecular FormulaC18H33IN4
Molecular Weight432.39 g/mol
Exact Mass432.17
IUPAC Name2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN(C)C)cc1)NCCC(C)C.I
InChIInChI=1S/C18H32N4.HI/c1-6-19-18(20-12-11-15(2)3)21-13-16-7-9-17(10-8-16)14-22(4)5;/h7-10,15H,6,11-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyZEGAVWFQYWCAKK-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
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'}

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Related Compounds

1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978244
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128268
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692803
N,N-diethyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110976958
1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111867535
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111232284
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine
CID 111342357
1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110978655
N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110977770
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111006219
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178913
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine
CID 111417587

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide (CID 110978892) is 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN(C)C)cc1)NCCC(C)C.I.
What is the InChIKey of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is ZEGAVWFQYWCAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4.HI/c1-6-19-18(20-12-11-15(2)3)21-13-16-7-9-17(10-8-16)14-22(4)5;/h7-10,15H,6,11-14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide?
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 432.39 g/mol, XLogP of 3.47, 8 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-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110978892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).