tert-butyl 3-[[N'-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C19H29IN6O2 — CID 109465599

IUPACtert-butyl 3-[[N'-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCc1cn2c(C)cccc2n1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C19H28N6O2.HI/c1-13-7-6-8-16-22-14(12-25(13)16)9-21-17(20-5)23-15-10-24(11-15)18(26)27-19(2,3)4;/h6-8,12,15H,9-11H2,1-5H3,(H2,20,21,23);1H
InChIKeyMFDCQFSMJRSYJR-UHFFFAOYSA-N
MW500.39 g/mol
LogP2.55
Rot. Bonds3

About tert-butyl 3-[[N'-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N'-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109465599) has the molecular formula C19H29IN6O2 and a molecular weight of 500.39 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N'-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109465599
Molecular FormulaC19H29IN6O2
Molecular Weight500.39 g/mol
Exact Mass500.14
IUPAC Nametert-butyl 3-[[N'-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCc1cn2c(C)cccc2n1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C19H28N6O2.HI/c1-13-7-6-8-16-22-14(12-25(13)16)9-21-17(20-5)23-15-10-24(11-15)18(26)27-19(2,3)4;/h6-8,12,15H,9-11H2,1-5H3,(H2,20,21,23);1H
InChIKeyMFDCQFSMJRSYJR-UHFFFAOYSA-N
XLogP2.55
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
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

tert-butyl 3-[[N-[(6-methoxy-2-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467407
tert-butyl 3-[[N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466088
tert-butyl 3-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465555
tert-butyl 3-[[N'-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466461
tert-butyl 3-[[N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466143
tert-butyl 3-[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467181
tert-butyl 3-[[N'-methyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467483
tert-butyl 3-[[N'-methyl-N-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466341
tert-butyl 3-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466587
tert-butyl 3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466703
tert-butyl 3-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465807
tert-butyl 3-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109467432

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N'-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109465599) is tert-butyl 3-[[N'-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N'-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is C/N=C(\NCc1cn2c(C)cccc2n1)NC1CN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N'-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is MFDCQFSMJRSYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2.HI/c1-13-7-6-8-16-22-14(12-25(13)16)9-21-17(20-5)23-15-10-24(11-15)18(26)27-19(2,3)4;/h6-8,12,15H,9-11H2,1-5H3,(H2,20,21,23);1H.
What are the key properties of tert-butyl 3-[[N'-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N'-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 500.39 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109465599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).