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

C16H29IN4O — CID 111026259

IUPAC2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CCN(C(C)C)C(C)C)c1.I
InChIInChI=1S/C16H28N4O.HI/c1-12(2)20(13(3)4)10-9-18-16(17)19-14-7-6-8-15(11-14)21-5;/h6-8,11-13H,9-10H2,1-5H3,(H3,17,18,19);1H
InChIKeyNMWVSTCVIQGMFK-UHFFFAOYSA-N
MW420.34 g/mol
LogP3.16
Rot. Bonds7

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

2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111026259) has the molecular formula C16H29IN4O and a molecular weight of 420.34 g/mol. Its IUPAC name is 2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID111026259
Molecular FormulaC16H29IN4O
Molecular Weight420.34 g/mol
Exact Mass420.14
IUPAC Name2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CCN(C(C)C)C(C)C)c1.I
InChIInChI=1S/C16H28N4O.HI/c1-12(2)20(13(3)4)10-9-18-16(17)19-14-7-6-8-15(11-14)21-5;/h6-8,11-13H,9-10H2,1-5H3,(H3,17,18,19);1H
InChIKeyNMWVSTCVIQGMFK-UHFFFAOYSA-N
XLogP3.16
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 53.16
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

2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111096298
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111096457
2-[2-(3-chlorophenyl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111031316
2-[2-(3,5-difluorophenyl)ethyl]-1-(3-methoxyphenyl)guanidine
CID 111090273
1-(3-methoxyphenyl)-2-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111043095
2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine
CID 111818232
2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine
CID 111821723
1-(3-methoxyphenyl)-2-(2-phenylmethoxyethyl)guanidine
CID 111600655
1-(3-methoxyphenyl)-2-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
CID 111811244
1-(3-ethylphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111046944
2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111057887

Frequently Asked Questions

What is the IUPAC name of 2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111026259) is 2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is COc1cccc(N/C(N)=N/CCN(C(C)C)C(C)C)c1.I.
What is the InChIKey of 2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is NMWVSTCVIQGMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O.HI/c1-12(2)20(13(3)4)10-9-18-16(17)19-14-7-6-8-15(11-14)21-5;/h6-8,11-13H,9-10H2,1-5H3,(H3,17,18,19);1H.
What are the key properties of 2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 420.34 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111026259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).