N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C20H26ClIN4O — CID 111526770

IUPACN-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)nc1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C20H25ClN4O.HI/c1-22-20(24-12-17-7-8-19(21)23-11-17)25-10-9-18(13-25)15-26-14-16-5-3-2-4-6-16;/h2-8,11,18H,9-10,12-15H2,1H3,(H,22,24);1H
InChIKeyKQXUNCNEVRIDBF-UHFFFAOYSA-N
MW500.81 g/mol
LogP3.97
Rot. Bonds6

About N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111526770) has the molecular formula C20H26ClIN4O and a molecular weight of 500.81 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111526770
Molecular FormulaC20H26ClIN4O
Molecular Weight500.81 g/mol
Exact Mass500.08
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)nc1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C20H25ClN4O.HI/c1-22-20(24-12-17-7-8-19(21)23-11-17)25-10-9-18(13-25)15-26-14-16-5-3-2-4-6-16;/h2-8,11,18H,9-10,12-15H2,1H3,(H,22,24);1H
InChIKeyKQXUNCNEVRIDBF-UHFFFAOYSA-N
XLogP3.97
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.81
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)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-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526281
N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526218
N-[(4-methoxyphenyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526725
methyl N-[4-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111525727
N'-methyl-3-(phenylmethoxymethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111526758
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525681
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526538
N'-methyl-3-(phenylmethoxymethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111526272
N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526865
N-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111985276
N'-methyl-3-(phenylmethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525751

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111526770) is N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(Cl)nc1)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is KQXUNCNEVRIDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O.HI/c1-22-20(24-12-17-7-8-19(21)23-11-17)25-10-9-18(13-25)15-26-14-16-5-3-2-4-6-16;/h2-8,11,18H,9-10,12-15H2,1H3,(H,22,24);1H.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 500.81 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111526770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).