3-[[N'-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide

C18H28BrIN6O — CID 111941492

IUPAC3-[[N'-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1cn2cc(Br)ccc2n1)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C18H27BrN6O.HI/c1-4-20-18(21-10-9-17(26)24(5-2)6-3)22-11-15-13-25-12-14(19)7-8-16(25)23-15;/h7-8,12-13H,4-6,9-11H2,1-3H3,(H2,20,21,22);1H
InChIKeyRJQVULLIHPGKFM-UHFFFAOYSA-N
MW551.27 g/mol
LogP3.03
Rot. Bonds8

About 3-[[N'-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide

3-[[N'-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide (PubChem CID 111941492) has the molecular formula C18H28BrIN6O and a molecular weight of 551.27 g/mol. Its IUPAC name is 3-[[N'-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
PubChem CID111941492
Molecular FormulaC18H28BrIN6O
Molecular Weight551.27 g/mol
Exact Mass550.06
IUPAC Name3-[[N'-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1cn2cc(Br)ccc2n1)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C18H27BrN6O.HI/c1-4-20-18(21-10-9-17(26)24(5-2)6-3)22-11-15-13-25-12-14(19)7-8-16(25)23-15;/h7-8,12-13H,4-6,9-11H2,1-3H3,(H2,20,21,22);1H
InChIKeyRJQVULLIHPGKFM-UHFFFAOYSA-N
XLogP3.03
TPSA74.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.27
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111223669
2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849418
2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110983079
2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(3-butoxypropyl)-3-ethylguanidine
CID 111239913
2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111607815
N,N-diethyl-3-[[N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]propanamide
CID 111942003
3-[[N'-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942295
N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941590
2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109478031
2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140181
3-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111131429
3-[[N'-[[4-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111941503

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
The IUPAC name of 3-[[N'-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide (CID 111941492) is 3-[[N'-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N'-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide is CCN/C(=N\Cc1cn2cc(Br)ccc2n1)NCCC(=O)N(CC)CC.I.
What is the InChIKey of 3-[[N'-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
The InChIKey is RJQVULLIHPGKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN6O.HI/c1-4-20-18(21-10-9-17(26)24(5-2)6-3)22-11-15-13-25-12-14(19)7-8-16(25)23-15;/h7-8,12-13H,4-6,9-11H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 3-[[N'-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
3-[[N'-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide has a molecular weight of 551.27 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide is sourced from PubChem (CID 111941492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).