1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C24H32ClIN4O — CID 111909638

IUPAC1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(/NCC1(c2cccc(Cl)c2)CCOCC1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C24H31ClN4O.HI/c1-26-23(28-21-10-13-29(17-21)22-8-3-2-4-9-22)27-18-24(11-14-30-15-12-24)19-6-5-7-20(25)16-19;/h2-9,16,21H,10-15,17-18H2,1H3,(H2,26,27,28);1H
InChIKeyZUFPDYBINLLTRH-UHFFFAOYSA-N
MW554.90 g/mol
LogP4.45
Rot. Bonds5

About 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111909638) has the molecular formula C24H32ClIN4O and a molecular weight of 554.90 g/mol. Its IUPAC name is 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
PubChem CID111909638
Molecular FormulaC24H32ClIN4O
Molecular Weight554.90 g/mol
Exact Mass554.13
IUPAC Name1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(/NCC1(c2cccc(Cl)c2)CCOCC1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C24H31ClN4O.HI/c1-26-23(28-21-10-13-29(17-21)22-8-3-2-4-9-22)27-18-24(11-14-30-15-12-24)19-6-5-7-20(25)16-19;/h2-9,16,21H,10-15,17-18H2,1H3,(H2,26,27,28);1H
InChIKeyZUFPDYBINLLTRH-UHFFFAOYSA-N
XLogP4.45
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.90
LogP ≤ 54.45
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

1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910555
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111920581
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109463340
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-cyclopentyl-2-methylguanidine
CID 111771280
1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 110992196
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111081178
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
CID 109463673
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 109462963
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004794
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 109462913
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 109459067
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111909638) is 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is C/N=C(/NCC1(c2cccc(Cl)c2)CCOCC1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The InChIKey is ZUFPDYBINLLTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O.HI/c1-26-23(28-21-10-13-29(17-21)22-8-3-2-4-9-22)27-18-24(11-14-30-15-12-24)19-6-5-7-20(25)16-19;/h2-9,16,21H,10-15,17-18H2,1H3,(H2,26,27,28);1H.
What are the key properties of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 554.90 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111909638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).