1-[(2,3-dimethoxyphenyl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide

C19H35IN4O2 — CID 111247756

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1cccc(OC)c1OC.I
InChIInChI=1S/C19H34N4O2.HI/c1-14(2)23(15(3)4)12-11-21-19(20-5)22-13-16-9-8-10-17(24-6)18(16)25-7;/h8-10,14-15H,11-13H2,1-7H3,(H2,20,21,22);1H
InChIKeyIDYIPYXNQNYQDX-UHFFFAOYSA-N
MW478.42 g/mol
LogP3.11
Rot. Bonds9

About 1-[(2,3-dimethoxyphenyl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide

1-[(2,3-dimethoxyphenyl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111247756) has the molecular formula C19H35IN4O2 and a molecular weight of 478.42 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
PubChem CID111247756
Molecular FormulaC19H35IN4O2
Molecular Weight478.42 g/mol
Exact Mass478.18
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1cccc(OC)c1OC.I
InChIInChI=1S/C19H34N4O2.HI/c1-14(2)23(15(3)4)12-11-21-19(20-5)22-13-16-9-8-10-17(24-6)18(16)25-7;/h8-10,14-15H,11-13H2,1-7H3,(H2,20,21,22);1H
InChIKeyIDYIPYXNQNYQDX-UHFFFAOYSA-N
XLogP3.11
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111248240
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580167
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111247024
1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111151408
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126267
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473170
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971340
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002923
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111891362
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111248669
1-(cyclopropylmethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111869553
1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111000156

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 111247756) is 1-[(2,3-dimethoxyphenyl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN(C(C)C)C(C)C)NCc1cccc(OC)c1OC.I.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is IDYIPYXNQNYQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2.HI/c1-14(2)23(15(3)4)12-11-21-19(20-5)22-13-16-9-8-10-17(24-6)18(16)25-7;/h8-10,14-15H,11-13H2,1-7H3,(H2,20,21,22);1H.
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
1-[(2,3-dimethoxyphenyl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111247756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).