1-[4-(diethylamino)butyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide

C20H37IN4 — CID 111947792

IUPAC1-[4-(diethylamino)butyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN(CC)CCCCN/C(=N\C)NCC(C)(C)c1ccccc1.I
InChIInChI=1S/C20H36N4.HI/c1-6-24(7-2)16-12-11-15-22-19(21-5)23-17-20(3,4)18-13-9-8-10-14-18;/h8-10,13-14H,6-7,11-12,15-17H2,1-5H3,(H2,21,22,23);1H
InChIKeyZHIRICLTZLKJNF-UHFFFAOYSA-N
MW460.45 g/mol
LogP3.87
Rot. Bonds10

About 1-[4-(diethylamino)butyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide

1-[4-(diethylamino)butyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111947792) has the molecular formula C20H37IN4 and a molecular weight of 460.45 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
PubChem CID111947792
Molecular FormulaC20H37IN4
Molecular Weight460.45 g/mol
Exact Mass460.21
IUPAC Name1-[4-(diethylamino)butyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN(CC)CCCCN/C(=N\C)NCC(C)(C)c1ccccc1.I
InChIInChI=1S/C20H36N4.HI/c1-6-24(7-2)16-12-11-15-22-19(21-5)23-17-20(3,4)18-13-9-8-10-14-18;/h8-10,13-14H,6-7,11-12,15-17H2,1-5H3,(H2,21,22,23);1H
InChIKeyZHIRICLTZLKJNF-UHFFFAOYSA-N
XLogP3.87
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 53.87
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-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948049
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948754
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948027
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(3-propan-2-yloxypropyl)guanidine
CID 111246773
2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide
CID 111928546
N-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111948240
1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)butyl]-2-methylguanidine;hydroiodide
CID 111130725
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625321
1-[3-(diethylamino)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267962
N',N'-diethyl-N-(2-methyl-2-phenylpropyl)ethane-1,2-diamine
CID 54886399
1-[3-(diethylamino)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111609164
1-[4-(diethylamino)butyl]-2,3-dimethylguanidine
CID 110917279

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[4-(diethylamino)butyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide (CID 111947792) is 1-[4-(diethylamino)butyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[4-(diethylamino)butyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide is CCN(CC)CCCCN/C(=N\C)NCC(C)(C)c1ccccc1.I.
What is the InChIKey of 1-[4-(diethylamino)butyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is ZHIRICLTZLKJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4.HI/c1-6-24(7-2)16-12-11-15-22-19(21-5)23-17-20(3,4)18-13-9-8-10-14-18;/h8-10,13-14H,6-7,11-12,15-17H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[4-(diethylamino)butyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide?
1-[4-(diethylamino)butyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 460.45 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111947792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).