ethyl 6-[3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]azetidin-1-yl]pyridine-3-carboxylate;hydroiodide

C15H22IN5O2 — CID 120972080

IUPACethyl 6-[3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]azetidin-1-yl]pyridine-3-carboxylate;hydroiodide
SMILESCCOC(=O)c1ccc(N2CC(NC3=NCCN3C)C2)nc1.I
InChIInChI=1S/C15H21N5O2.HI/c1-3-22-14(21)11-4-5-13(17-8-11)20-9-12(10-20)18-15-16-6-7-19(15)2;/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,16,18);1H
InChIKeyODGJXQRAJJGDTG-UHFFFAOYSA-N
MW431.28 g/mol
LogP0.96
Rot. Bonds4

About ethyl 6-[3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]azetidin-1-yl]pyridine-3-carboxylate;hydroiodide

ethyl 6-[3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]azetidin-1-yl]pyridine-3-carboxylate;hydroiodide (PubChem CID 120972080) has the molecular formula C15H22IN5O2 and a molecular weight of 431.28 g/mol. Its IUPAC name is ethyl 6-[3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]azetidin-1-yl]pyridine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 6-[3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]azetidin-1-yl]pyridine-3-carboxylate;hydroiodide
PubChem CID120972080
Molecular FormulaC15H22IN5O2
Molecular Weight431.28 g/mol
Exact Mass431.08
IUPAC Nameethyl 6-[3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]azetidin-1-yl]pyridine-3-carboxylate;hydroiodide
SMILESCCOC(=O)c1ccc(N2CC(NC3=NCCN3C)C2)nc1.I
InChIInChI=1S/C15H21N5O2.HI/c1-3-22-14(21)11-4-5-13(17-8-11)20-9-12(10-20)18-15-16-6-7-19(15)2;/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,16,18);1H
InChIKeyODGJXQRAJJGDTG-UHFFFAOYSA-N
XLogP0.96
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 6-[3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]azetidin-1-yl]pyridine-3-carboxylate;hydroiodide with MolForge

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Related Compounds

ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[(3S)-3-(methanesulfonamido)piperidin-1-yl]pyridine-3-carboxylate
CID 36834270
4-[[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]methyl]benzoic acid
CID 122009646
ethyl 6-[4-[[(3R)-1-methylpyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate
CID 59785799
3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoyl-methylamino]propanoic acid
CID 122009647
3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]propanoic acid
CID 122009643
ethyl 6-[3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 62371889
ethyl 6-[3-(5-oxaspiro[3.4]octan-7-ylamino)azetidin-1-yl]pyridine-3-carboxylate
CID 167823796
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate
CID 43599506
ethyl 6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 115657940
ethyl 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylate
CID 102683581

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]azetidin-1-yl]pyridine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 6-[3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]azetidin-1-yl]pyridine-3-carboxylate;hydroiodide (CID 120972080) is ethyl 6-[3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]azetidin-1-yl]pyridine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 6-[3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]azetidin-1-yl]pyridine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 6-[3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]azetidin-1-yl]pyridine-3-carboxylate;hydroiodide is CCOC(=O)c1ccc(N2CC(NC3=NCCN3C)C2)nc1.I.
What is the InChIKey of ethyl 6-[3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]azetidin-1-yl]pyridine-3-carboxylate;hydroiodide?
The InChIKey is ODGJXQRAJJGDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2.HI/c1-3-22-14(21)11-4-5-13(17-8-11)20-9-12(10-20)18-15-16-6-7-19(15)2;/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,16,18);1H.
What are the key properties of ethyl 6-[3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]azetidin-1-yl]pyridine-3-carboxylate;hydroiodide?
ethyl 6-[3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]azetidin-1-yl]pyridine-3-carboxylate;hydroiodide has a molecular weight of 431.28 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]azetidin-1-yl]pyridine-3-carboxylate;hydroiodide is sourced from PubChem (CID 120972080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).