1-[4-anilino-6-[6-(butylamino)-3-pyridinyl]quinolin-3-yl]ethanone

C26H26N4O — CID 161061498

IUPAC1-[4-anilino-6-[6-(butylamino)-3-pyridinyl]quinolin-3-yl]ethanone
SMILESCCCCNc1ccc(-c2ccc3ncc(C(C)=O)c(Nc4ccccc4)c3c2)cn1
InChIInChI=1S/C26H26N4O/c1-3-4-14-27-25-13-11-20(16-29-25)19-10-12-24-22(15-19)26(23(17-28-24)18(2)31)30-21-8-6-5-7-9-21/h5-13,15-17H,3-4,14H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyIEXPISRULMDOIC-UHFFFAOYSA-N
MW410.52 g/mol
LogP6.45
Rot. Bonds8

About 1-[4-anilino-6-[6-(butylamino)-3-pyridinyl]quinolin-3-yl]ethanone

1-[4-anilino-6-[6-(butylamino)-3-pyridinyl]quinolin-3-yl]ethanone (PubChem CID 161061498) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[4-anilino-6-[6-(butylamino)-3-pyridinyl]quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-anilino-6-[6-(butylamino)-3-pyridinyl]quinolin-3-yl]ethanone
PubChem CID161061498
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name1-[4-anilino-6-[6-(butylamino)-3-pyridinyl]quinolin-3-yl]ethanone
SMILESCCCCNc1ccc(-c2ccc3ncc(C(C)=O)c(Nc4ccccc4)c3c2)cn1
InChIInChI=1S/C26H26N4O/c1-3-4-14-27-25-13-11-20(16-29-25)19-10-12-24-22(15-19)26(23(17-28-24)18(2)31)30-21-8-6-5-7-9-21/h5-13,15-17H,3-4,14H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyIEXPISRULMDOIC-UHFFFAOYSA-N
XLogP6.45
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-anilino-6-[6-(butylamino)-3-pyridinyl]quinolin-3-yl]ethanone with MolForge

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Related Compounds

4-anilino-6-(hexylamino)-N-methylquinoline-3-carboxamide
CID 156631271
4-anilino-6-(1-butylpyrazol-4-yl)-N-propan-2-ylquinoline-3-carboxamide
CID 157152212
N-(3-acetylphenyl)-6-(butylamino)pyridine-3-carboxamide
CID 109151637
5-[3-acetyl-4-[3-(dimethylamino)propylamino]quinolin-6-yl]pyridine-2-carbonitrile
CID 118671324
4-anilino-N-ethyl-6-[3-fluoro-4-(methylcarbamoyl)phenyl]quinoline-3-carboxamide
CID 156547219
4-anilino-6-(1-ethylpyrazol-3-yl)quinoline-3-carboxamide
CID 156547228
N-[6-(butylamino)-3-pyridinyl]acetamide
CID 113009439
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289
N-[6-(butylamino)-3-pyridinyl]-3-fluorobenzamide
CID 113009457
1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone
CID 123461220
1-[4-[3-(2-pyrrolidin-1-ylethyl)anilino]-6-(5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)quinolin-3-yl]ethanone
CID 123414045
1-[6-(3,5-dichlorophenyl)-4-[4-(piperazin-1-ylmethyl)anilino]quinolin-3-yl]ethanone
CID 118671328

Frequently Asked Questions

What is the IUPAC name of 1-[4-anilino-6-[6-(butylamino)-3-pyridinyl]quinolin-3-yl]ethanone?
The IUPAC name of 1-[4-anilino-6-[6-(butylamino)-3-pyridinyl]quinolin-3-yl]ethanone (CID 161061498) is 1-[4-anilino-6-[6-(butylamino)-3-pyridinyl]quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[4-anilino-6-[6-(butylamino)-3-pyridinyl]quinolin-3-yl]ethanone?
The canonical SMILES for 1-[4-anilino-6-[6-(butylamino)-3-pyridinyl]quinolin-3-yl]ethanone is CCCCNc1ccc(-c2ccc3ncc(C(C)=O)c(Nc4ccccc4)c3c2)cn1.
What is the InChIKey of 1-[4-anilino-6-[6-(butylamino)-3-pyridinyl]quinolin-3-yl]ethanone?
The InChIKey is IEXPISRULMDOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-3-4-14-27-25-13-11-20(16-29-25)19-10-12-24-22(15-19)26(23(17-28-24)18(2)31)30-21-8-6-5-7-9-21/h5-13,15-17H,3-4,14H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of 1-[4-anilino-6-[6-(butylamino)-3-pyridinyl]quinolin-3-yl]ethanone?
1-[4-anilino-6-[6-(butylamino)-3-pyridinyl]quinolin-3-yl]ethanone has a molecular weight of 410.52 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-anilino-6-[6-(butylamino)-3-pyridinyl]quinolin-3-yl]ethanone is sourced from PubChem (CID 161061498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).