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

C18H33IN4 — CID 111158044

IUPAC1-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/Cc1ccc(CN(C)C)cc1)NCC.I
InChIInChI=1S/C18H32N4.HI/c1-6-8-13-22(5)18(19-7-2)20-14-16-9-11-17(12-10-16)15-21(3)4;/h9-12H,6-8,13-15H2,1-5H3,(H,19,20);1H
InChIKeyRITZYPZGITWSFV-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.56
Rot. Bonds8

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

1-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111158044) has the molecular formula C18H33IN4 and a molecular weight of 432.39 g/mol. Its IUPAC name is 1-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111158044
Molecular FormulaC18H33IN4
Molecular Weight432.39 g/mol
Exact Mass432.17
IUPAC Name1-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/Cc1ccc(CN(C)C)cc1)NCC.I
InChIInChI=1S/C18H32N4.HI/c1-6-8-13-22(5)18(19-7-2)20-14-16-9-11-17(12-10-16)15-21(3)4;/h9-12H,6-8,13-15H2,1-5H3,(H,19,20);1H
InChIKeyRITZYPZGITWSFV-UHFFFAOYSA-N
XLogP3.56
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
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-butyl-2-[(4-cyanophenyl)methyl]-3-ethyl-1-methylguanidine
CID 111159501
1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111158800
1-butyl-3-ethyl-1-methyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111158709
1-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111159827
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128268
1-butyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111159082
1-butyl-2-[(3-cyanophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111160353
2-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499027
1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111158855
N-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111159045
1-butyl-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-1-methylguanidine
CID 111159419
1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111158268

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 111158044) is 1-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide is CCCCN(C)/C(=N/Cc1ccc(CN(C)C)cc1)NCC.I.
What is the InChIKey of 1-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is RITZYPZGITWSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4.HI/c1-6-8-13-22(5)18(19-7-2)20-14-16-9-11-17(12-10-16)15-21(3)4;/h9-12H,6-8,13-15H2,1-5H3,(H,19,20);1H.
What are the key properties of 1-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
1-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 432.39 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111158044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).