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

C17H31IN4O — CID 111821758

IUPAC2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCCN(C(C)C)C(C)C.I
InChIInChI=1S/C17H30N4O.HI/c1-13(2)21(14(3)4)12-8-11-19-17(18)20-15-9-6-7-10-16(15)22-5;/h6-7,9-10,13-14H,8,11-12H2,1-5H3,(H3,18,19,20);1H
InChIKeyDUQHSHZGCQIPCL-UHFFFAOYSA-N
MW434.37 g/mol
LogP3.55
Rot. Bonds8

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

2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111821758) has the molecular formula C17H31IN4O and a molecular weight of 434.37 g/mol. Its IUPAC name is 2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
PubChem CID111821758
Molecular FormulaC17H31IN4O
Molecular Weight434.37 g/mol
Exact Mass434.15
IUPAC Name2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCCN(C(C)C)C(C)C.I
InChIInChI=1S/C17H30N4O.HI/c1-13(2)21(14(3)4)12-8-11-19-17(18)20-15-9-6-7-10-16(15)22-5;/h6-7,9-10,13-14H,8,11-12H2,1-5H3,(H3,18,19,20);1H
InChIKeyDUQHSHZGCQIPCL-UHFFFAOYSA-N
XLogP3.55
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[3-(dimethylamino)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111023855
2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111066538
2-[3-[benzyl(methyl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111034994
2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111816087
2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine
CID 111542714
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(2-methoxyphenyl)guanidine
CID 111099140
1-(2-methoxyphenyl)-2-propylguanidine
CID 62381067
1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063389
1-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111024071
1-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111818407
1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033043
2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111809871

Frequently Asked Questions

What is the IUPAC name of 2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide (CID 111821758) is 2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide is COc1ccccc1N/C(N)=N/CCCN(C(C)C)C(C)C.I.
What is the InChIKey of 2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is DUQHSHZGCQIPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.HI/c1-13(2)21(14(3)4)12-8-11-19-17(18)20-15-9-6-7-10-16(15)22-5;/h6-7,9-10,13-14H,8,11-12H2,1-5H3,(H3,18,19,20);1H.
What are the key properties of 2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111821758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).