2-[3-[4-[6-(3-methoxy-N-methylanilino)pyridazin-3-yl]phenyl]cyclohexyl]acetic acid

C26H29N3O3 — CID 66615922

IUPAC2-[3-[4-[6-(3-methoxy-N-methylanilino)pyridazin-3-yl]phenyl]cyclohexyl]acetic acid
SMILESCOc1cccc(N(C)c2ccc(-c3ccc(C4CCCC(CC(=O)O)C4)cc3)nn2)c1
InChIInChI=1S/C26H29N3O3/c1-29(22-7-4-8-23(17-22)32-2)25-14-13-24(27-28-25)20-11-9-19(10-12-20)21-6-3-5-18(15-21)16-26(30)31/h4,7-14,17-18,21H,3,5-6,15-16H2,1-2H3,(H,30,31)
InChIKeyIJIWASOIUYTQOS-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.67
Rot. Bonds7

About 2-[3-[4-[6-(3-methoxy-N-methylanilino)pyridazin-3-yl]phenyl]cyclohexyl]acetic acid

2-[3-[4-[6-(3-methoxy-N-methylanilino)pyridazin-3-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 66615922) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[3-[4-[6-(3-methoxy-N-methylanilino)pyridazin-3-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[6-(3-methoxy-N-methylanilino)pyridazin-3-yl]phenyl]cyclohexyl]acetic acid
PubChem CID66615922
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name2-[3-[4-[6-(3-methoxy-N-methylanilino)pyridazin-3-yl]phenyl]cyclohexyl]acetic acid
SMILESCOc1cccc(N(C)c2ccc(-c3ccc(C4CCCC(CC(=O)O)C4)cc3)nn2)c1
InChIInChI=1S/C26H29N3O3/c1-29(22-7-4-8-23(17-22)32-2)25-14-13-24(27-28-25)20-11-9-19(10-12-20)21-6-3-5-18(15-21)16-26(30)31/h4,7-14,17-18,21H,3,5-6,15-16H2,1-2H3,(H,30,31)
InChIKeyIJIWASOIUYTQOS-UHFFFAOYSA-N
XLogP5.67
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-methylphenyl)cyclohexyl]acetic acid
CID 3367209
2-[3-(3,4-dimethoxyphenyl)cyclopentyl]acetic acid
CID 82303682
2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid
CID 129489300
cyclohexylmethyl N-(3-methoxyphenyl)-N-phenylcarbamate
CID 143865566
2-(3-methoxy-N-methylanilino)butanedioic acid
CID 115144348
3-cyclopentyl-2-(3-methoxyphenyl)propanoic acid
CID 22315267
4-cyclopropyl-2-(3-methoxy-N-methylanilino)-1,3-thiazole-5-carboxylic acid
CID 63917791
1-cyclobutyl-N-[(3-methoxyphenyl)methyl]methanamine
CID 43298537
3-(3-methoxy-N-methylanilino)-3-oxopropanoic acid
CID 22132899
N'-(cyclobutylmethyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 65458499
N-(3-methoxyphenyl)-N-methyl-5-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 62292816
N-(cyclopropylmethyl)-3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 46001388

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[6-(3-methoxy-N-methylanilino)pyridazin-3-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[3-[4-[6-(3-methoxy-N-methylanilino)pyridazin-3-yl]phenyl]cyclohexyl]acetic acid (CID 66615922) is 2-[3-[4-[6-(3-methoxy-N-methylanilino)pyridazin-3-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[6-(3-methoxy-N-methylanilino)pyridazin-3-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[3-[4-[6-(3-methoxy-N-methylanilino)pyridazin-3-yl]phenyl]cyclohexyl]acetic acid is COc1cccc(N(C)c2ccc(-c3ccc(C4CCCC(CC(=O)O)C4)cc3)nn2)c1.
What is the InChIKey of 2-[3-[4-[6-(3-methoxy-N-methylanilino)pyridazin-3-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is IJIWASOIUYTQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-29(22-7-4-8-23(17-22)32-2)25-14-13-24(27-28-25)20-11-9-19(10-12-20)21-6-3-5-18(15-21)16-26(30)31/h4,7-14,17-18,21H,3,5-6,15-16H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-[4-[6-(3-methoxy-N-methylanilino)pyridazin-3-yl]phenyl]cyclohexyl]acetic acid?
2-[3-[4-[6-(3-methoxy-N-methylanilino)pyridazin-3-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 431.54 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[6-(3-methoxy-N-methylanilino)pyridazin-3-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 66615922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).