3-[1-[2-[4-(2-methoxyethoxy)phenyl]propan-2-ylamino]ethenyl]-10H-acridin-9-one

C27H28N2O3 — CID 148779176

IUPAC3-[1-[2-[4-(2-methoxyethoxy)phenyl]propan-2-ylamino]ethenyl]-10H-acridin-9-one
SMILESC=C(NC(C)(C)c1ccc(OCCOC)cc1)c1ccc2c(=O)c3ccccc3[nH]c2c1
InChIInChI=1S/C27H28N2O3/c1-18(29-27(2,3)20-10-12-21(13-11-20)32-16-15-31-4)19-9-14-23-25(17-19)28-24-8-6-5-7-22(24)26(23)30/h5-14,17,29H,1,15-16H2,2-4H3,(H,28,30)
InChIKeyOJYPXMXGORYXJK-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.20
Rot. Bonds8

About 3-[1-[2-[4-(2-methoxyethoxy)phenyl]propan-2-ylamino]ethenyl]-10H-acridin-9-one

3-[1-[2-[4-(2-methoxyethoxy)phenyl]propan-2-ylamino]ethenyl]-10H-acridin-9-one (PubChem CID 148779176) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[1-[2-[4-(2-methoxyethoxy)phenyl]propan-2-ylamino]ethenyl]-10H-acridin-9-one.

Molecular Properties

Compound Name3-[1-[2-[4-(2-methoxyethoxy)phenyl]propan-2-ylamino]ethenyl]-10H-acridin-9-one
PubChem CID148779176
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name3-[1-[2-[4-(2-methoxyethoxy)phenyl]propan-2-ylamino]ethenyl]-10H-acridin-9-one
SMILESC=C(NC(C)(C)c1ccc(OCCOC)cc1)c1ccc2c(=O)c3ccccc3[nH]c2c1
InChIInChI=1S/C27H28N2O3/c1-18(29-27(2,3)20-10-12-21(13-11-20)32-16-15-31-4)19-9-14-23-25(17-19)28-24-8-6-5-7-22(24)26(23)30/h5-14,17,29H,1,15-16H2,2-4H3,(H,28,30)
InChIKeyOJYPXMXGORYXJK-UHFFFAOYSA-N
XLogP5.20
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide
CID 68558251
N-(2-cyanopropan-2-yl)-9-oxo-10H-acridine-3-carboxamide
CID 142264774
2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-amine;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide
CID 158132438
9-oxo-N-sulfanyl-10H-acridine-3-carboxamide
CID 142264856
N-[2-(2-methylsulfonylphenyl)propan-2-yl]-9-oxo-10H-acridine-3-carboxamide
CID 68561679
2-fluoro-N-[2-(6-methoxy-3-pyridinyl)propan-2-yl]-9-oxo-10H-acridine-3-carboxamide
CID 68558828
N-(1-hydroxy-2-methyl-1-phenylpropan-2-yl)-9-oxo-10H-acridine-3-carboxamide
CID 59019210
7,14-dioxo-5,12-dihydroquinolino[2,3-b]acridine-3-carboxylic acid
CID 18344486
3-[2-(diethylamino)ethoxy]-10H-acridin-9-one
CID 24991441
N-[2-[6-(dimethylamino)-3-pyridinyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide
CID 16748529
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
2-[[4-(2-methoxyethoxy)benzoyl]amino]-2-methylpropanoic acid
CID 75383535

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[4-(2-methoxyethoxy)phenyl]propan-2-ylamino]ethenyl]-10H-acridin-9-one?
The IUPAC name of 3-[1-[2-[4-(2-methoxyethoxy)phenyl]propan-2-ylamino]ethenyl]-10H-acridin-9-one (CID 148779176) is 3-[1-[2-[4-(2-methoxyethoxy)phenyl]propan-2-ylamino]ethenyl]-10H-acridin-9-one.
What is the SMILES notation for 3-[1-[2-[4-(2-methoxyethoxy)phenyl]propan-2-ylamino]ethenyl]-10H-acridin-9-one?
The canonical SMILES for 3-[1-[2-[4-(2-methoxyethoxy)phenyl]propan-2-ylamino]ethenyl]-10H-acridin-9-one is C=C(NC(C)(C)c1ccc(OCCOC)cc1)c1ccc2c(=O)c3ccccc3[nH]c2c1.
What is the InChIKey of 3-[1-[2-[4-(2-methoxyethoxy)phenyl]propan-2-ylamino]ethenyl]-10H-acridin-9-one?
The InChIKey is OJYPXMXGORYXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-18(29-27(2,3)20-10-12-21(13-11-20)32-16-15-31-4)19-9-14-23-25(17-19)28-24-8-6-5-7-22(24)26(23)30/h5-14,17,29H,1,15-16H2,2-4H3,(H,28,30).
What are the key properties of 3-[1-[2-[4-(2-methoxyethoxy)phenyl]propan-2-ylamino]ethenyl]-10H-acridin-9-one?
3-[1-[2-[4-(2-methoxyethoxy)phenyl]propan-2-ylamino]ethenyl]-10H-acridin-9-one has a molecular weight of 428.53 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[4-(2-methoxyethoxy)phenyl]propan-2-ylamino]ethenyl]-10H-acridin-9-one is sourced from PubChem (CID 148779176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).