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

C18H29IN4O — CID 111065669

IUPAC2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/CC2CCN(C3CC3)C2)cc1.I
InChIInChI=1S/C18H28N4O.HI/c1-13(2)23-17-7-3-15(4-8-17)21-18(19)20-11-14-9-10-22(12-14)16-5-6-16;/h3-4,7-8,13-14,16H,5-6,9-12H2,1-2H3,(H3,19,20,21);1H
InChIKeyIIIIDUMYAHGWJN-UHFFFAOYSA-N
MW444.36 g/mol
LogP3.30
Rot. Bonds6

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

2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111065669) has the molecular formula C18H29IN4O and a molecular weight of 444.36 g/mol. Its IUPAC name is 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111065669
Molecular FormulaC18H29IN4O
Molecular Weight444.36 g/mol
Exact Mass444.14
IUPAC Name2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/CC2CCN(C3CC3)C2)cc1.I
InChIInChI=1S/C18H28N4O.HI/c1-13(2)23-17-7-3-15(4-8-17)21-18(19)20-11-14-9-10-22(12-14)16-5-6-16;/h3-4,7-8,13-14,16H,5-6,9-12H2,1-2H3,(H3,19,20,21);1H
InChIKeyIIIIDUMYAHGWJN-UHFFFAOYSA-N
XLogP3.30
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111065625
2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111086892
N-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866817
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111808318
2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111065345
2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111080214
2-[2-(3-methylpiperidin-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111056886
1-amino-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]guanidine
CID 64868822
2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111029591
2-(2-methyl-2-piperidin-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111028845
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111042416
2-[(1-propylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111081784

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111065669) is 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC(C)Oc1ccc(N/C(N)=N/CC2CCN(C3CC3)C2)cc1.I.
What is the InChIKey of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is IIIIDUMYAHGWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.HI/c1-13(2)23-17-7-3-15(4-8-17)21-18(19)20-11-14-9-10-22(12-14)16-5-6-16;/h3-4,7-8,13-14,16H,5-6,9-12H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111065669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).