2-methyl-1-(3-methylbutyl)-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

C18H32IN3O — CID 110977822

IUPAC2-methyl-1-(3-methylbutyl)-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCc1ccc(COC(C)C)cc1.I
InChIInChI=1S/C18H31N3O.HI/c1-14(2)10-11-20-18(19-5)21-12-16-6-8-17(9-7-16)13-22-15(3)4;/h6-9,14-15H,10-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyFKYMEAFJZFRXPV-UHFFFAOYSA-N
MW433.38 g/mol
LogP3.94
Rot. Bonds8

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

2-methyl-1-(3-methylbutyl)-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110977822) has the molecular formula C18H32IN3O and a molecular weight of 433.38 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID110977822
Molecular FormulaC18H32IN3O
Molecular Weight433.38 g/mol
Exact Mass433.16
IUPAC Name2-methyl-1-(3-methylbutyl)-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCc1ccc(COC(C)C)cc1.I
InChIInChI=1S/C18H31N3O.HI/c1-14(2)10-11-20-18(19-5)21-12-16-6-8-17(9-7-16)13-22-15(3)4;/h6-9,14-15H,10-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyFKYMEAFJZFRXPV-UHFFFAOYSA-N
XLogP3.94
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.94
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-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978210
2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111124896
1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 110974471
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978169
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111579584
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978891
N-methyl-4-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110976961
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979148
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977782
2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide
CID 110978186
1-[(4-chlorophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717527
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111280455

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 110977822) is 2-methyl-1-(3-methylbutyl)-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCC(C)C)NCc1ccc(COC(C)C)cc1.I.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FKYMEAFJZFRXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O.HI/c1-14(2)10-11-20-18(19-5)21-12-16-6-8-17(9-7-16)13-22-15(3)4;/h6-9,14-15H,10-13H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(3-methylbutyl)-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 433.38 g/mol, XLogP of 3.94, 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-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110977822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).