1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide

C17H30IN3O — CID 111246642

IUPAC1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOC(C)C)NCc1ccc(C)cc1C.I
InChIInChI=1S/C17H29N3O.HI/c1-13(2)21-10-6-9-19-17(18-5)20-12-16-8-7-14(3)11-15(16)4;/h7-8,11,13H,6,9-10,12H2,1-5H3,(H2,18,19,20);1H
InChIKeyPINSBSPFLSYJTQ-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.40
Rot. Bonds7

About 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide

1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide (PubChem CID 111246642) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
PubChem CID111246642
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOC(C)C)NCc1ccc(C)cc1C.I
InChIInChI=1S/C17H29N3O.HI/c1-13(2)21-10-6-9-19-17(18-5)20-12-16-8-7-14(3)11-15(16)4;/h7-8,11,13H,6,9-10,12H2,1-5H3,(H2,18,19,20);1H
InChIKeyPINSBSPFLSYJTQ-UHFFFAOYSA-N
XLogP3.40
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.40
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-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246643
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111246656
tert-butyl N-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886390
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111937740
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344412
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408019
1-[(4-bromo-2-methylphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111779346
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344413
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530980
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111183011
2,4-dimethyl-N-(3-propan-2-yloxypropyl)benzamide
CID 56920695
N-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111937618

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide (CID 111246642) is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide is C/N=C(\NCCCOC(C)C)NCc1ccc(C)cc1C.I.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The InChIKey is PINSBSPFLSYJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-13(2)21-10-6-9-19-17(18-5)20-12-16-8-7-14(3)11-15(16)4;/h7-8,11,13H,6,9-10,12H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111246642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).