2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide

C19H35IN4 — CID 110976928

IUPAC2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCc1ccccc1CN(C)C(C)C.I
InChIInChI=1S/C19H34N4.HI/c1-15(2)11-12-21-19(20-5)22-13-17-9-7-8-10-18(17)14-23(6)16(3)4;/h7-10,15-16H,11-14H2,1-6H3,(H2,20,21,22);1H
InChIKeyKGWGPTLVIWLDBF-UHFFFAOYSA-N
MW446.42 g/mol
LogP3.86
Rot. Bonds8

About 2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 110976928) has the molecular formula C19H35IN4 and a molecular weight of 446.42 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID110976928
Molecular FormulaC19H35IN4
Molecular Weight446.42 g/mol
Exact Mass446.19
IUPAC Name2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCc1ccccc1CN(C)C(C)C.I
InChIInChI=1S/C19H34N4.HI/c1-15(2)11-12-21-19(20-5)22-13-17-9-7-8-10-18(17)14-23(6)16(3)4;/h7-10,15-16H,11-14H2,1-6H3,(H2,20,21,22);1H
InChIKeyKGWGPTLVIWLDBF-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

1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978989
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylethyl)guanidine
CID 111135391
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111359804
1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111222244
1-(4-ethoxybutyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111943914
tert-butyl N-[2-[[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884780
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111771006
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967471
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
CID 111395603
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111395602
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111852167
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977227

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide (CID 110976928) is 2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCC(C)C)NCc1ccccc1CN(C)C(C)C.I.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KGWGPTLVIWLDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4.HI/c1-15(2)11-12-21-19(20-5)22-13-17-9-7-8-10-18(17)14-23(6)16(3)4;/h7-10,15-16H,11-14H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]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 2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110976928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).