3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide

C22H32IN5O — CID 111732216

IUPAC3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCNc1ccccn1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C22H31N5O.HI/c1-23-22(26-15-6-5-14-25-21-7-3-4-13-24-21)27-16-12-19(17-27)18-8-10-20(28-2)11-9-18;/h3-4,7-11,13,19H,5-6,12,14-17H2,1-2H3,(H,23,26)(H,24,25);1H
InChIKeyHLBBNDAMBUFMBC-UHFFFAOYSA-N
MW509.44 g/mol
LogP3.97
Rot. Bonds8

About 3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide

3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111732216) has the molecular formula C22H32IN5O and a molecular weight of 509.44 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111732216
Molecular FormulaC22H32IN5O
Molecular Weight509.44 g/mol
Exact Mass509.17
IUPAC Name3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCNc1ccccn1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C22H31N5O.HI/c1-23-22(26-15-6-5-14-25-21-7-3-4-13-24-21)27-16-12-19(17-27)18-8-10-20(28-2)11-9-18;/h3-4,7-11,13,19H,5-6,12,14-17H2,1-2H3,(H,23,26)(H,24,25);1H
InChIKeyHLBBNDAMBUFMBC-UHFFFAOYSA-N
XLogP3.97
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]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

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111732216) is 3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCNc1ccccn1)N1CCC(c2ccc(OC)cc2)C1.I.
What is the InChIKey of 3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is HLBBNDAMBUFMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O.HI/c1-23-22(26-15-6-5-14-25-21-7-3-4-13-24-21)27-16-12-19(17-27)18-8-10-20(28-2)11-9-18;/h3-4,7-11,13,19H,5-6,12,14-17H2,1-2H3,(H,23,26)(H,24,25);1H.
What are the key properties of 3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 509.44 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111732216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).