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

C19H35IN4O — CID 111170680

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)cc1)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C19H34N4O.HI/c1-15(2)23(16(3)4)14-13-22-19(20-5)21-12-11-17-7-9-18(24-6)10-8-17;/h7-10,15-16H,11-14H2,1-6H3,(H2,20,21,22);1H
InChIKeyVUNGTRYNBFMKFR-UHFFFAOYSA-N
MW462.42 g/mol
LogP3.14
Rot. Bonds9

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

1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111170680) has the molecular formula C19H35IN4O and a molecular weight of 462.42 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111170680
Molecular FormulaC19H35IN4O
Molecular Weight462.42 g/mol
Exact Mass462.19
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)cc1)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C19H34N4O.HI/c1-15(2)23(16(3)4)14-13-22-19(20-5)21-12-11-17-7-9-18(24-6)10-8-17;/h7-10,15-16H,11-14H2,1-6H3,(H2,20,21,22);1H
InChIKeyVUNGTRYNBFMKFR-UHFFFAOYSA-N
XLogP3.14
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111169076
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111171171
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125708
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111170675
1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 110913986
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111248775
N-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111246901
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111836978
1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine
CID 111248401
1-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183775
N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-methoxyphenyl)propanamide
CID 78798639
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171272

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111170680) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc(OC)cc1)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is VUNGTRYNBFMKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O.HI/c1-15(2)23(16(3)4)14-13-22-19(20-5)21-12-11-17-7-9-18(24-6)10-8-17;/h7-10,15-16H,11-14H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 462.42 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111170680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).