1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide

C19H36IN5 — CID 111247026

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1ccc(N(C)C)cc1.I
InChIInChI=1S/C19H35N5.HI/c1-15(2)24(16(3)4)13-12-21-19(20-5)22-14-17-8-10-18(11-9-17)23(6)7;/h8-11,15-16H,12-14H2,1-7H3,(H2,20,21,22);1H
InChIKeyYTPHEXSANYQCIY-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.15
Rot. Bonds8

About 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide

1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111247026) has the molecular formula C19H36IN5 and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
PubChem CID111247026
Molecular FormulaC19H36IN5
Molecular Weight461.44 g/mol
Exact Mass461.20
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1ccc(N(C)C)cc1.I
InChIInChI=1S/C19H35N5.HI/c1-15(2)24(16(3)4)13-12-21-19(20-5)22-14-17-8-10-18(11-9-17)23(6)7;/h8-11,15-16H,12-14H2,1-7H3,(H2,20,21,22);1H
InChIKeyYTPHEXSANYQCIY-UHFFFAOYSA-N
XLogP3.15
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248564
4-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111248658
1-[[3-(dimethylamino)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691401
1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111151748
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247310
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971357
1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111691981
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111247344
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691727
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111247951
1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111692757
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111247492

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 111247026) is 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN(C(C)C)C(C)C)NCc1ccc(N(C)C)cc1.I.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is YTPHEXSANYQCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5.HI/c1-15(2)24(16(3)4)13-12-21-19(20-5)22-14-17-8-10-18(11-9-17)23(6)7;/h8-11,15-16H,12-14H2,1-7H3,(H2,20,21,22);1H.
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 461.44 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111247026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).