4-[6-(butan-2-ylamino)-4-(2-prop-2-enoxyphenyl)-2-pyridinyl]-2-methoxyphenol

C25H28N2O3 — CID 137306969

IUPAC4-[6-(butan-2-ylamino)-4-(2-prop-2-enoxyphenyl)-2-pyridinyl]-2-methoxyphenol
SMILESC=CCOc1ccccc1-c1cc(NC(C)CC)nc(-c2ccc(O)c(OC)c2)c1
InChIInChI=1S/C25H28N2O3/c1-5-13-30-23-10-8-7-9-20(23)19-14-21(27-25(16-19)26-17(3)6-2)18-11-12-22(28)24(15-18)29-4/h5,7-12,14-17,28H,1,6,13H2,2-4H3,(H,26,27)
InChIKeyRUWNJJHJEZJBQW-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.91
Rot. Bonds9

About 4-[6-(butan-2-ylamino)-4-(2-prop-2-enoxyphenyl)-2-pyridinyl]-2-methoxyphenol

4-[6-(butan-2-ylamino)-4-(2-prop-2-enoxyphenyl)-2-pyridinyl]-2-methoxyphenol (PubChem CID 137306969) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[6-(butan-2-ylamino)-4-(2-prop-2-enoxyphenyl)-2-pyridinyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[6-(butan-2-ylamino)-4-(2-prop-2-enoxyphenyl)-2-pyridinyl]-2-methoxyphenol
PubChem CID137306969
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name4-[6-(butan-2-ylamino)-4-(2-prop-2-enoxyphenyl)-2-pyridinyl]-2-methoxyphenol
SMILESC=CCOc1ccccc1-c1cc(NC(C)CC)nc(-c2ccc(O)c(OC)c2)c1
InChIInChI=1S/C25H28N2O3/c1-5-13-30-23-10-8-7-9-20(23)19-14-21(27-25(16-19)26-17(3)6-2)18-11-12-22(28)24(15-18)29-4/h5,7-12,14-17,28H,1,6,13H2,2-4H3,(H,26,27)
InChIKeyRUWNJJHJEZJBQW-UHFFFAOYSA-N
XLogP5.91
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-[6-(1-phenylpropylamino)pyrazin-2-yl]phenol
CID 135428154
4-[4-(2-ethoxyphenyl)-6-(2-methoxyethylamino)-2-pyridinyl]phenol
CID 137304185
4-N-butan-2-yl-6-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112868258
2-methoxy-4-[6-[[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]amino]pyrazin-2-yl]phenol
CID 135525328
4-N-butan-2-yl-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112908886
4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid
CID 137307293
methane;2-methoxy-4-[6-[1-(4-pyridin-3-ylphenyl)ethylamino]pyrazin-2-yl]phenol
CID 158200755
4-N-butan-2-yl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879574
4-[3-(4-hydroxy-3-methoxyphenyl)benzo[g]quinoxalin-2-yl]-2-methoxyphenol
CID 1309066
4-[2,6-bis(4-aminophenyl)-4-pyridinyl]-2-methoxyphenol
CID 137136041
2-N-[(2R)-butan-2-yl]-4-N-[(2-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
CID 124748999
5-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]phenyl]-2-[5-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]phenyl]-2-pyridinyl]pyridine
CID 91583196

Frequently Asked Questions

What is the IUPAC name of 4-[6-(butan-2-ylamino)-4-(2-prop-2-enoxyphenyl)-2-pyridinyl]-2-methoxyphenol?
The IUPAC name of 4-[6-(butan-2-ylamino)-4-(2-prop-2-enoxyphenyl)-2-pyridinyl]-2-methoxyphenol (CID 137306969) is 4-[6-(butan-2-ylamino)-4-(2-prop-2-enoxyphenyl)-2-pyridinyl]-2-methoxyphenol.
What is the SMILES notation for 4-[6-(butan-2-ylamino)-4-(2-prop-2-enoxyphenyl)-2-pyridinyl]-2-methoxyphenol?
The canonical SMILES for 4-[6-(butan-2-ylamino)-4-(2-prop-2-enoxyphenyl)-2-pyridinyl]-2-methoxyphenol is C=CCOc1ccccc1-c1cc(NC(C)CC)nc(-c2ccc(O)c(OC)c2)c1.
What is the InChIKey of 4-[6-(butan-2-ylamino)-4-(2-prop-2-enoxyphenyl)-2-pyridinyl]-2-methoxyphenol?
The InChIKey is RUWNJJHJEZJBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-5-13-30-23-10-8-7-9-20(23)19-14-21(27-25(16-19)26-17(3)6-2)18-11-12-22(28)24(15-18)29-4/h5,7-12,14-17,28H,1,6,13H2,2-4H3,(H,26,27).
What are the key properties of 4-[6-(butan-2-ylamino)-4-(2-prop-2-enoxyphenyl)-2-pyridinyl]-2-methoxyphenol?
4-[6-(butan-2-ylamino)-4-(2-prop-2-enoxyphenyl)-2-pyridinyl]-2-methoxyphenol has a molecular weight of 404.51 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(butan-2-ylamino)-4-(2-prop-2-enoxyphenyl)-2-pyridinyl]-2-methoxyphenol is sourced from PubChem (CID 137306969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).