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

C17H28ClIN4 — CID 111743714

IUPACN-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCC(CC)C1CCN(/C(=N/C)NCc2ccc(Cl)nc2)C1.I
InChIInChI=1S/C17H27ClN4.HI/c1-4-14(5-2)15-8-9-22(12-15)17(19-3)21-11-13-6-7-16(18)20-10-13;/h6-7,10,14-15H,4-5,8-9,11-12H2,1-3H3,(H,19,21);1H
InChIKeyLBHGNOIOFDXXIL-UHFFFAOYSA-N
MW450.80 g/mol
LogP4.19
Rot. Bonds5

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

N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111743714) has the molecular formula C17H28ClIN4 and a molecular weight of 450.80 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111743714
Molecular FormulaC17H28ClIN4
Molecular Weight450.80 g/mol
Exact Mass450.10
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCC(CC)C1CCN(/C(=N/C)NCc2ccc(Cl)nc2)C1.I
InChIInChI=1S/C17H27ClN4.HI/c1-4-14(5-2)15-8-9-22(12-15)17(19-3)21-11-13-6-7-16(18)20-10-13;/h6-7,10,14-15H,4-5,8-9,11-12H2,1-3H3,(H,19,21);1H
InChIKeyLBHGNOIOFDXXIL-UHFFFAOYSA-N
XLogP4.19
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.80
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526770
N-[(6-chloro-3-pyridinyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738276
N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732551
N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743846
N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109480032
N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734238
N-(cyclopropylmethyl)-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111744010
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111744100
N'-methyl-3-pentan-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111743806
N-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111744145
N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743811
N-[(4-chlorophenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111212084

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111743714) is N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide is CCC(CC)C1CCN(/C(=N/C)NCc2ccc(Cl)nc2)C1.I.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is LBHGNOIOFDXXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4.HI/c1-4-14(5-2)15-8-9-22(12-15)17(19-3)21-11-13-6-7-16(18)20-10-13;/h6-7,10,14-15H,4-5,8-9,11-12H2,1-3H3,(H,19,21);1H.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 450.80 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111743714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).