4-[6-imino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]pyridazin-1-yl]butanoic acid;hydrobromide

C22H24BrN3O4 — CID 53357338

IUPAC4-[6-imino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]pyridazin-1-yl]butanoic acid;hydrobromide
SMILESBr.[H]/N=c1\ccc(-c2ccc(OCc3cccc(OC)c3)cc2)nn1CCCC(=O)O
InChIInChI=1S/C22H23N3O4.BrH/c1-28-19-5-2-4-16(14-19)15-29-18-9-7-17(8-10-18)20-11-12-21(23)25(24-20)13-3-6-22(26)27;/h2,4-5,7-12,14,23H,3,6,13,15H2,1H3,(H,26,27);1H/b23-21+;
InChIKeySKKUUSXIWNMQJD-FKWCIMQXSA-N
MW474.36 g/mol
LogP4.06
Rot. Bonds9

About 4-[6-imino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]pyridazin-1-yl]butanoic acid;hydrobromide

4-[6-imino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]pyridazin-1-yl]butanoic acid;hydrobromide (PubChem CID 53357338) has the molecular formula C22H24BrN3O4 and a molecular weight of 474.36 g/mol. Its IUPAC name is 4-[6-imino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]pyridazin-1-yl]butanoic acid;hydrobromide.

Molecular Properties

Compound Name4-[6-imino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]pyridazin-1-yl]butanoic acid;hydrobromide
PubChem CID53357338
Molecular FormulaC22H24BrN3O4
Molecular Weight474.36 g/mol
Exact Mass473.10
IUPAC Name4-[6-imino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]pyridazin-1-yl]butanoic acid;hydrobromide
SMILESBr.[H]/N=c1\ccc(-c2ccc(OCc3cccc(OC)c3)cc2)nn1CCCC(=O)O
InChIInChI=1S/C22H23N3O4.BrH/c1-28-19-5-2-4-16(14-19)15-29-18-9-7-17(8-10-18)20-11-12-21(23)25(24-20)13-3-6-22(26)27;/h2,4-5,7-12,14,23H,3,6,13,15H2,1H3,(H,26,27);1H/b23-21+;
InChIKeySKKUUSXIWNMQJD-FKWCIMQXSA-N
XLogP4.06
TPSA97.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[6-imino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]pyridazin-1-yl]butanoic acid;hydrobromide with MolForge

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Related Compounds

4-[6-imino-3-(4-prop-2-ynoxyphenyl)pyridazin-1-yl]butanoic acid
CID 56669888
2-butyl-6-(4-methoxyphenyl)pyridazin-3-imine;hydrobromide
CID 46919112
3-[3-[4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135859010
2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 51048661
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
N-benzyl-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide
CID 16885143
N-[(4-methoxyphenyl)methyl]-4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885202
N-cyclohexyl-4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885182
N-cycloheptyl-4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885237
4-[4-[3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)carbazol-9-yl]phenoxy]butanoic acid
CID 71241990
2-[2-[4-[(3-methoxyphenyl)methoxy]phenyl]ethyl-methylamino]acetic acid
CID 138600594
2-[1-[4-[(3-methoxyphenyl)methoxy]phenyl]propan-2-yl-methylamino]acetic acid;hydrochloride
CID 121482370

Frequently Asked Questions

What is the IUPAC name of 4-[6-imino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]pyridazin-1-yl]butanoic acid;hydrobromide?
The IUPAC name of 4-[6-imino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]pyridazin-1-yl]butanoic acid;hydrobromide (CID 53357338) is 4-[6-imino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]pyridazin-1-yl]butanoic acid;hydrobromide.
What is the SMILES notation for 4-[6-imino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]pyridazin-1-yl]butanoic acid;hydrobromide?
The canonical SMILES for 4-[6-imino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]pyridazin-1-yl]butanoic acid;hydrobromide is Br.[H]/N=c1\ccc(-c2ccc(OCc3cccc(OC)c3)cc2)nn1CCCC(=O)O.
What is the InChIKey of 4-[6-imino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]pyridazin-1-yl]butanoic acid;hydrobromide?
The InChIKey is SKKUUSXIWNMQJD-FKWCIMQXSA-N. The full InChI is InChI=1S/C22H23N3O4.BrH/c1-28-19-5-2-4-16(14-19)15-29-18-9-7-17(8-10-18)20-11-12-21(23)25(24-20)13-3-6-22(26)27;/h2,4-5,7-12,14,23H,3,6,13,15H2,1H3,(H,26,27);1H/b23-21+;.
What are the key properties of 4-[6-imino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]pyridazin-1-yl]butanoic acid;hydrobromide?
4-[6-imino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]pyridazin-1-yl]butanoic acid;hydrobromide has a molecular weight of 474.36 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-imino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]pyridazin-1-yl]butanoic acid;hydrobromide is sourced from PubChem (CID 53357338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).