3-[3-[6-(2-methoxyethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]prop-2-enoic acid

C18H18N4O3 — CID 66889633

IUPAC3-[3-[6-(2-methoxyethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]prop-2-enoic acid
SMILESCOCCNc1ccc2ncc(-c3cccc(C=CC(=O)O)c3)n2n1
InChIInChI=1S/C18H18N4O3/c1-25-10-9-19-16-6-7-17-20-12-15(22(17)21-16)14-4-2-3-13(11-14)5-8-18(23)24/h2-8,11-12H,9-10H2,1H3,(H,19,21)(H,23,24)
InChIKeyQENZCKMDMMAVLU-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.55
Rot. Bonds7

About 3-[3-[6-(2-methoxyethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]prop-2-enoic acid

3-[3-[6-(2-methoxyethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]prop-2-enoic acid (PubChem CID 66889633) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-[3-[6-(2-methoxyethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[6-(2-methoxyethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]prop-2-enoic acid
PubChem CID66889633
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name3-[3-[6-(2-methoxyethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]prop-2-enoic acid
SMILESCOCCNc1ccc2ncc(-c3cccc(C=CC(=O)O)c3)n2n1
InChIInChI=1S/C18H18N4O3/c1-25-10-9-19-16-6-7-17-20-12-15(22(17)21-16)14-4-2-3-13(11-14)5-8-18(23)24/h2-8,11-12H,9-10H2,1H3,(H,19,21)(H,23,24)
InChIKeyQENZCKMDMMAVLU-UHFFFAOYSA-N
XLogP2.55
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[6-(2-methoxyethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 126471896
3-[3-[(E)-hex-1-enyl]phenyl]-N-(3-methoxypropyl)imidazo[1,2-b]pyridazin-6-amine
CID 25104179
N-(2-methoxyethyl)-3-(2-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
CID 126471713
3-(3-methoxyphenyl)-N-(2-pyridin-2-ylethyl)imidazo[1,2-b]pyridazin-6-amine
CID 58857576
(E)-3-[5-chloro-6-(2-methoxyethylamino)-3-pyridinyl]prop-2-enoic acid
CID 59242484
3-[6-(2-methoxyethylamino)-3-pyridinyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine
CID 53357956
N-[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]-N',N'-dimethylethane-1,2-diamine
CID 24997044
acetic acid;1-[5-[6-[3-(methylamino)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone
CID 86696328
(E)-3-[3-[8-(cyclopropylmethylamino)imidazo[1,2-a]pyrazin-5-yl]phenyl]prop-2-enoic acid
CID 126475364
[3-[6-[(3,4,5-trimethoxyphenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol
CID 126474180
N-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
CID 43957698
4-[6-(propylamino)imidazo[1,2-b]pyridazin-3-yl]phenol
CID 135923088

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(2-methoxyethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[6-(2-methoxyethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]prop-2-enoic acid (CID 66889633) is 3-[3-[6-(2-methoxyethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[6-(2-methoxyethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[6-(2-methoxyethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]prop-2-enoic acid is COCCNc1ccc2ncc(-c3cccc(C=CC(=O)O)c3)n2n1.
What is the InChIKey of 3-[3-[6-(2-methoxyethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]prop-2-enoic acid?
The InChIKey is QENZCKMDMMAVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-25-10-9-19-16-6-7-17-20-12-15(22(17)21-16)14-4-2-3-13(11-14)5-8-18(23)24/h2-8,11-12H,9-10H2,1H3,(H,19,21)(H,23,24).
What are the key properties of 3-[3-[6-(2-methoxyethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]prop-2-enoic acid?
3-[3-[6-(2-methoxyethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]prop-2-enoic acid has a molecular weight of 338.37 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(2-methoxyethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66889633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).