1-[4-[5-[4-(dimethylamino)anilino]pyridine-3-carbonyl]piperazin-1-yl]ethanone

C20H25N5O2 — CID 109231128

IUPAC1-[4-[5-[4-(dimethylamino)anilino]pyridine-3-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cncc(Nc3ccc(N(C)C)cc3)c2)CC1
InChIInChI=1S/C20H25N5O2/c1-15(26)24-8-10-25(11-9-24)20(27)16-12-18(14-21-13-16)22-17-4-6-19(7-5-17)23(2)3/h4-7,12-14,22H,8-11H2,1-3H3
InChIKeyLSHAJGOUHYJAEV-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.20
Rot. Bonds4

About 1-[4-[5-[4-(dimethylamino)anilino]pyridine-3-carbonyl]piperazin-1-yl]ethanone

1-[4-[5-[4-(dimethylamino)anilino]pyridine-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 109231128) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[4-[5-[4-(dimethylamino)anilino]pyridine-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[4-(dimethylamino)anilino]pyridine-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID109231128
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name1-[4-[5-[4-(dimethylamino)anilino]pyridine-3-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cncc(Nc3ccc(N(C)C)cc3)c2)CC1
InChIInChI=1S/C20H25N5O2/c1-15(26)24-8-10-25(11-9-24)20(27)16-12-18(14-21-13-16)22-17-4-6-19(7-5-17)23(2)3/h4-7,12-14,22H,8-11H2,1-3H3
InChIKeyLSHAJGOUHYJAEV-UHFFFAOYSA-N
XLogP2.20
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109231098
N-[4-[[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]amino]phenyl]acetamide
CID 109230186
N-[4-[[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]amino]phenyl]acetamide
CID 109225638
[5-[4-(diethylamino)anilino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 109230532
5-(4-acetamidoanilino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide
CID 109245894
(4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone
CID 109230198
N-[4-[[5-(4-methylpiperidine-1-carbonyl)-3-pyridinyl]amino]phenyl]acetamide
CID 109227130
N-[4-(dimethylamino)phenyl]-5-(4-formylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104739
[5-(4-methoxyanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226378
[5-(3,4-dichloroanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230218
1-[4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109231087
[5-(3,4-difluoroanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230234

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-(dimethylamino)anilino]pyridine-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[4-(dimethylamino)anilino]pyridine-3-carbonyl]piperazin-1-yl]ethanone (CID 109231128) is 1-[4-[5-[4-(dimethylamino)anilino]pyridine-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[4-(dimethylamino)anilino]pyridine-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[4-(dimethylamino)anilino]pyridine-3-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cncc(Nc3ccc(N(C)C)cc3)c2)CC1.
What is the InChIKey of 1-[4-[5-[4-(dimethylamino)anilino]pyridine-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is LSHAJGOUHYJAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-15(26)24-8-10-25(11-9-24)20(27)16-12-18(14-21-13-16)22-17-4-6-19(7-5-17)23(2)3/h4-7,12-14,22H,8-11H2,1-3H3.
What are the key properties of 1-[4-[5-[4-(dimethylamino)anilino]pyridine-3-carbonyl]piperazin-1-yl]ethanone?
1-[4-[5-[4-(dimethylamino)anilino]pyridine-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 367.45 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-(dimethylamino)anilino]pyridine-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 109231128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).