1-ethyl-2-[2-(4-methylphenyl)propyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C19H33IN4 — CID 111622659

IUPAC1-ethyl-2-[2-(4-methylphenyl)propyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccc(C)cc1)NCC1CCN(C)C1.I
InChIInChI=1S/C19H32N4.HI/c1-5-20-19(22-13-17-10-11-23(4)14-17)21-12-16(3)18-8-6-15(2)7-9-18;/h6-9,16-17H,5,10-14H2,1-4H3,(H2,20,21,22);1H
InChIKeySMOSTMITSXGWCX-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.22
Rot. Bonds6

About 1-ethyl-2-[2-(4-methylphenyl)propyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[2-(4-methylphenyl)propyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111622659) has the molecular formula C19H33IN4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methylphenyl)propyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methylphenyl)propyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111622659
Molecular FormulaC19H33IN4
Molecular Weight444.41 g/mol
Exact Mass444.17
IUPAC Name1-ethyl-2-[2-(4-methylphenyl)propyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccc(C)cc1)NCC1CCN(C)C1.I
InChIInChI=1S/C19H32N4.HI/c1-5-20-19(22-13-17-10-11-23(4)14-17)21-12-16(3)18-8-6-15(2)7-9-18;/h6-9,16-17H,5,10-14H2,1-4H3,(H2,20,21,22);1H
InChIKeySMOSTMITSXGWCX-UHFFFAOYSA-N
XLogP3.22
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.22
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

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(4-methylphenyl)propyl]guanidine
CID 111621772
2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 75424225
1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111766218
1-(cyclopropylmethyl)-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342800
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
CID 111659164
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111621815
1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111867477
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111622665
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111621621
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111659182
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111008270
1-ethyl-2-(2-ethylbutyl)-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111891554

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methylphenyl)propyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-methylphenyl)propyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111622659) is 1-ethyl-2-[2-(4-methylphenyl)propyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-methylphenyl)propyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-methylphenyl)propyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)c1ccc(C)cc1)NCC1CCN(C)C1.I.
What is the InChIKey of 1-ethyl-2-[2-(4-methylphenyl)propyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is SMOSTMITSXGWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4.HI/c1-5-20-19(22-13-17-10-11-23(4)14-17)21-12-16(3)18-8-6-15(2)7-9-18;/h6-9,16-17H,5,10-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[2-(4-methylphenyl)propyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[2-(4-methylphenyl)propyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 444.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methylphenyl)propyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111622659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).