N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide

C23H38IN3O2 — CID 111734554

IUPACN-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1(c2ccc(OC)cc2)CCOCC1)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C23H37N3O2.HI/c1-18(2)15-19-9-12-26(16-19)22(24-3)25-17-23(10-13-28-14-11-23)20-5-7-21(27-4)8-6-20;/h5-8,18-19H,9-17H2,1-4H3,(H,24,25);1H
InChIKeyGGOKRHVGGQKJPG-UHFFFAOYSA-N
MW515.48 g/mol
LogP4.30
Rot. Bonds6

About N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide

N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111734554) has the molecular formula C23H38IN3O2 and a molecular weight of 515.48 g/mol. Its IUPAC name is N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111734554
Molecular FormulaC23H38IN3O2
Molecular Weight515.48 g/mol
Exact Mass515.20
IUPAC NameN-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1(c2ccc(OC)cc2)CCOCC1)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C23H37N3O2.HI/c1-18(2)15-19-9-12-26(16-19)22(24-3)25-17-23(10-13-28-14-11-23)20-5-7-21(27-4)8-6-20;/h5-8,18-19H,9-17H2,1-4H3,(H,24,25);1H
InChIKeyGGOKRHVGGQKJPG-UHFFFAOYSA-N
XLogP4.30
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
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'}

Analyze N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442602
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111145525
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302403
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110983513
4-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide
CID 111734297
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143979
N'-methyl-4-phenoxy-N-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109427728
ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157195
1-cyclohexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 110957179
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145787
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741537
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111081339

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111734554) is N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCC1(c2ccc(OC)cc2)CCOCC1)N1CCC(CC(C)C)C1.I.
What is the InChIKey of N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is GGOKRHVGGQKJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2.HI/c1-18(2)15-19-9-12-26(16-19)22(24-3)25-17-23(10-13-28-14-11-23)20-5-7-21(27-4)8-6-20;/h5-8,18-19H,9-17H2,1-4H3,(H,24,25);1H.
What are the key properties of N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111734554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).