N-ethyl-3-(4-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

C22H29IN6O — CID 111731312

IUPACN-ethyl-3-(4-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1nnc2ccccn12)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C22H28N6O.HI/c1-3-23-22(24-13-11-21-26-25-20-6-4-5-14-28(20)21)27-15-12-18(16-27)17-7-9-19(29-2)10-8-17;/h4-10,14,18H,3,11-13,15-16H2,1-2H3,(H,23,24);1H
InChIKeyPABPMRJNFHNOTL-UHFFFAOYSA-N
MW520.42 g/mol
LogP3.35
Rot. Bonds6

About N-ethyl-3-(4-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3-(4-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111731312) has the molecular formula C22H29IN6O and a molecular weight of 520.42 g/mol. Its IUPAC name is N-ethyl-3-(4-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-(4-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111731312
Molecular FormulaC22H29IN6O
Molecular Weight520.42 g/mol
Exact Mass520.14
IUPAC NameN-ethyl-3-(4-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1nnc2ccccn12)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C22H28N6O.HI/c1-3-23-22(24-13-11-21-26-25-20-6-4-5-14-28(20)21)27-15-12-18(16-27)17-7-9-19(29-2)10-8-17;/h4-10,14,18H,3,11-13,15-16H2,1-2H3,(H,23,24);1H
InChIKeyPABPMRJNFHNOTL-UHFFFAOYSA-N
XLogP3.35
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-ethyl-3-pentan-3-yl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111743719
N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111731132
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743184
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731845
N-ethyl-4-(2-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111132556
N-ethyl-2-(2-methylphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 109481388
N-[4-[2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111732300
N-benzyl-3-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide
CID 111732016
ethyl 4-[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162577
N-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111722878
N-ethyl-3-(4-methoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731506
N'-methyl-3-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111723451

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(4-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-(4-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111731312) is N-ethyl-3-(4-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-(4-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-(4-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1nnc2ccccn12)N1CCC(c2ccc(OC)cc2)C1.I.
What is the InChIKey of N-ethyl-3-(4-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is PABPMRJNFHNOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O.HI/c1-3-23-22(24-13-11-21-26-25-20-6-4-5-14-28(20)21)27-15-12-18(16-27)17-7-9-19(29-2)10-8-17;/h4-10,14,18H,3,11-13,15-16H2,1-2H3,(H,23,24);1H.
What are the key properties of N-ethyl-3-(4-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-3-(4-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 520.42 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(4-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111731312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).