1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide

C22H37IN4 — CID 111549463

IUPAC1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccc(C(C)C)cc1)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C22H36N4.HI/c1-17(2)20-8-6-18(7-9-20)5-4-13-24-22(23-3)25-15-19-12-14-26(16-19)21-10-11-21;/h6-9,17,19,21H,4-5,10-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyYQWHAVYYPUZLRG-UHFFFAOYSA-N
MW484.47 g/mol
LogP4.01
Rot. Bonds8

About 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111549463) has the molecular formula C22H37IN4 and a molecular weight of 484.47 g/mol. Its IUPAC name is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
PubChem CID111549463
Molecular FormulaC22H37IN4
Molecular Weight484.47 g/mol
Exact Mass484.21
IUPAC Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccc(C(C)C)cc1)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C22H36N4.HI/c1-17(2)20-8-6-18(7-9-20)5-4-13-24-22(23-3)25-15-19-12-14-26(16-19)21-10-11-21;/h6-9,17,19,21H,4-5,10-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyYQWHAVYYPUZLRG-UHFFFAOYSA-N
XLogP4.01
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 54.01
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-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549464
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199352
1-[2-(3-chlorophenyl)ethyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111357587
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400549
1-(4-cyclopentylbutyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111608589
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863922
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111845664
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198845
2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111549148
1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549261
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199289
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277134

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide (CID 111549463) is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide is C/N=C(/NCCCc1ccc(C(C)C)cc1)NCC1CCN(C2CC2)C1.I.
What is the InChIKey of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is YQWHAVYYPUZLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4.HI/c1-17(2)20-8-6-18(7-9-20)5-4-13-24-22(23-3)25-15-19-12-14-26(16-19)21-10-11-21;/h6-9,17,19,21H,4-5,10-16H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 484.47 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111549463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).