1-(3,4-dimethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C15H25IN4 — CID 111065327

IUPAC1-(3,4-dimethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CC2CCN(C)C2)cc1C.I
InChIInChI=1S/C15H24N4.HI/c1-11-4-5-14(8-12(11)2)18-15(16)17-9-13-6-7-19(3)10-13;/h4-5,8,13H,6-7,9-10H2,1-3H3,(H3,16,17,18);1H
InChIKeyIEBKQBVDFOQBMH-UHFFFAOYSA-N
MW388.30 g/mol
LogP2.60
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-(3,4-dimethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111065327) has the molecular formula C15H25IN4 and a molecular weight of 388.30 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111065327
Molecular FormulaC15H25IN4
Molecular Weight388.30 g/mol
Exact Mass388.11
IUPAC Name1-(3,4-dimethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CC2CCN(C)C2)cc1C.I
InChIInChI=1S/C15H24N4.HI/c1-11-4-5-14(8-12(11)2)18-15(16)17-9-13-6-7-19(3)10-13;/h4-5,8,13H,6-7,9-10H2,1-3H3,(H3,16,17,18);1H
InChIKeyIEBKQBVDFOQBMH-UHFFFAOYSA-N
XLogP2.60
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(1-methylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111065361
2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111065345
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111086787
1-(2,6-diethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065335
2-(2-cyclopropylethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111814605
1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111084519
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111065625
1-(3,4-dimethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111808194
1-(3-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111086732
1-(3,4-dimethoxyphenyl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111091297
1-hydroxy-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 62482086
1-(3,4-dimethoxyphenyl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111091298

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111065327) is 1-(3,4-dimethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CC2CCN(C)C2)cc1C.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is IEBKQBVDFOQBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4.HI/c1-11-4-5-14(8-12(11)2)18-15(16)17-9-13-6-7-19(3)10-13;/h4-5,8,13H,6-7,9-10H2,1-3H3,(H3,16,17,18);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 388.30 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111065327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).