1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide

C19H35IN4 — CID 111002584

IUPAC1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCN(CC)Cc1ccc(CN/C(=N/C)NC(C)C(C)C)cc1.I
InChIInChI=1S/C19H34N4.HI/c1-7-23(8-2)14-18-11-9-17(10-12-18)13-21-19(20-6)22-16(5)15(3)4;/h9-12,15-16H,7-8,13-14H2,1-6H3,(H2,20,21,22);1H
InChIKeyIVHHPHIZUJQPND-UHFFFAOYSA-N
MW446.42 g/mol
LogP3.86
Rot. Bonds8

About 1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide

1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111002584) has the molecular formula C19H35IN4 and a molecular weight of 446.42 g/mol. Its IUPAC name is 1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
PubChem CID111002584
Molecular FormulaC19H35IN4
Molecular Weight446.42 g/mol
Exact Mass446.19
IUPAC Name1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCN(CC)Cc1ccc(CN/C(=N/C)NC(C)C(C)C)cc1.I
InChIInChI=1S/C19H34N4.HI/c1-7-23(8-2)14-18-11-9-17(10-12-18)13-21-19(20-6)22-16(5)15(3)4;/h9-12,15-16H,7-8,13-14H2,1-6H3,(H2,20,21,22);1H
InChIKeyIVHHPHIZUJQPND-UHFFFAOYSA-N
XLogP3.86
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 53.86
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

2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111000670
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110998960
1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111930407
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111000644
N-tert-butyl-2-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385285
2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111124896
4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110997582
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002438
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111791181
1-[[4-(diethylaminomethyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250801
1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125183
2-methyl-1-propan-2-yl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125403

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (CID 111002584) is 1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is CCN(CC)Cc1ccc(CN/C(=N/C)NC(C)C(C)C)cc1.I.
What is the InChIKey of 1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is IVHHPHIZUJQPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4.HI/c1-7-23(8-2)14-18-11-9-17(10-12-18)13-21-19(20-6)22-16(5)15(3)4;/h9-12,15-16H,7-8,13-14H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of 1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 446.42 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111002584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).