2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide

C15H24IN3O — CID 111035230

IUPAC2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCCOCC2CC2)cc1.I
InChIInChI=1S/C15H23N3O.HI/c1-12-3-7-14(8-4-12)18-15(16)17-9-2-10-19-11-13-5-6-13;/h3-4,7-8,13H,2,5-6,9-11H2,1H3,(H3,16,17,18);1H
InChIKeyAENJLPRGFDFSJR-UHFFFAOYSA-N
MW389.28 g/mol
LogP3.16
Rot. Bonds7

About 2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide

2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide (PubChem CID 111035230) has the molecular formula C15H24IN3O and a molecular weight of 389.28 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
PubChem CID111035230
Molecular FormulaC15H24IN3O
Molecular Weight389.28 g/mol
Exact Mass389.10
IUPAC Name2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCCOCC2CC2)cc1.I
InChIInChI=1S/C15H23N3O.HI/c1-12-3-7-14(8-4-12)18-15(16)17-9-2-10-19-11-13-5-6-13;/h3-4,7-8,13H,2,5-6,9-11H2,1H3,(H3,16,17,18);1H
InChIKeyAENJLPRGFDFSJR-UHFFFAOYSA-N
XLogP3.16
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 53.16
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-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111818603
1-(4-methylphenyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035637
1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111818498
2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111803571
2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111801942
2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine
CID 111803572
1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111818589
1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111035965
1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111818460
2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111066570
1-(4-ethylphenyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111035813
2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methylphenyl)guanidine
CID 111057526

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide (CID 111035230) is 2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CCCOCC2CC2)cc1.I.
What is the InChIKey of 2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The InChIKey is AENJLPRGFDFSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O.HI/c1-12-3-7-14(8-4-12)18-15(16)17-9-2-10-19-11-13-5-6-13;/h3-4,7-8,13H,2,5-6,9-11H2,1H3,(H3,16,17,18);1H.
What are the key properties of 2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide?
2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide has a molecular weight of 389.28 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111035230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).