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

C18H33IN4O — CID 111100906

IUPAC2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/Cc1ccc(OCCCN(C)C)cc1.I
InChIInChI=1S/C18H32N4O.HI/c1-15(2)10-11-20-18(19)21-14-16-6-8-17(9-7-16)23-13-5-12-22(3)4;/h6-9,15H,5,10-14H2,1-4H3,(H3,19,20,21);1H
InChIKeyVHRMPRWXEFNIKA-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.09
Rot. Bonds10

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

2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111100906) has the molecular formula C18H33IN4O and a molecular weight of 448.39 g/mol. Its IUPAC name is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111100906
Molecular FormulaC18H33IN4O
Molecular Weight448.39 g/mol
Exact Mass448.17
IUPAC Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/Cc1ccc(OCCCN(C)C)cc1.I
InChIInChI=1S/C18H32N4O.HI/c1-15(2)10-11-20-18(19)21-14-16-6-8-17(9-7-16)23-13-5-12-22(3)4;/h6-9,15H,5,10-14H2,1-4H3,(H3,19,20,21);1H
InChIKeyVHRMPRWXEFNIKA-UHFFFAOYSA-N
XLogP3.09
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(cyclobutylmethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine
CID 111100969
1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine
CID 111100951
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111100919
2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111022749
4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111040919
1-(3-methylbutyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079838
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1,1-diethylguanidine
CID 111100929
2-[[4-(2-methoxyethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111061293
2-[[4-(2-methoxyethoxy)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111061286
2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111049424
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111047882
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236308

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide (CID 111100906) is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide is CC(C)CCN/C(N)=N/Cc1ccc(OCCCN(C)C)cc1.I.
What is the InChIKey of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is VHRMPRWXEFNIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.HI/c1-15(2)10-11-20-18(19)21-14-16-6-8-17(9-7-16)23-13-5-12-22(3)4;/h6-9,15H,5,10-14H2,1-4H3,(H3,19,20,21);1H.
What are the key properties of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111100906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).