azepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone

C20H25N3O — CID 109218552

IUPACazepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone
SMILESCCc1ccc(Nc2ccnc(C(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C20H25N3O/c1-2-16-7-9-17(10-8-16)22-18-11-12-21-19(15-18)20(24)23-13-5-3-4-6-14-23/h7-12,15H,2-6,13-14H2,1H3,(H,21,22)
InChIKeyZILLBXUEOMVVSM-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.40
Rot. Bonds4

About azepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone

azepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone (PubChem CID 109218552) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is azepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone
PubChem CID109218552
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Nameazepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone
SMILESCCc1ccc(Nc2ccnc(C(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C20H25N3O/c1-2-16-7-9-17(10-8-16)22-18-11-12-21-19(15-18)20(24)23-13-5-3-4-6-14-23/h7-12,15H,2-6,13-14H2,1H3,(H,21,22)
InChIKeyZILLBXUEOMVVSM-UHFFFAOYSA-N
XLogP4.40
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109218594
azepan-1-yl-[4-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]methanone
CID 109218598
azepan-1-yl-[4-(3-fluoroanilino)-2-pyridinyl]methanone
CID 109218603
[4-[4-(4-methylpiperidin-1-yl)anilino]-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204507
azepan-1-yl-[4-[4-(4-methylpiperidin-1-yl)anilino]-2-pyridinyl]methanone
CID 109218600
azepan-1-yl-[4-(tert-butylamino)-2-pyridinyl]methanone
CID 109216956
(4-methylpiperazin-1-yl)-[4-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone
CID 109208189
[4-(3-fluoroanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109203769
azepan-1-yl-[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 112847776
[4-(2-methylpropylamino)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109203044
[4-(2-ethoxyanilino)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204483
1-[4-[4-(4-fluoroanilino)pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 109209084

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone?
The IUPAC name of azepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone (CID 109218552) is azepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone?
The canonical SMILES for azepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone is CCc1ccc(Nc2ccnc(C(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of azepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone?
The InChIKey is ZILLBXUEOMVVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-2-16-7-9-17(10-8-16)22-18-11-12-21-19(15-18)20(24)23-13-5-3-4-6-14-23/h7-12,15H,2-6,13-14H2,1H3,(H,21,22).
What are the key properties of azepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone?
azepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone has a molecular weight of 323.44 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone is sourced from PubChem (CID 109218552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).