[5-[4-(diethylamino)anilino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone

C22H31N5O — CID 109230532

IUPAC[5-[4-(diethylamino)anilino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cncc(Nc3ccc(N(CC)CC)cc3)c2)CC1
InChIInChI=1S/C22H31N5O/c1-4-25-11-13-27(14-12-25)22(28)18-15-20(17-23-16-18)24-19-7-9-21(10-8-19)26(5-2)6-3/h7-10,15-17,24H,4-6,11-14H2,1-3H3
InChIKeyHEUAQFRRNFONAM-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.45
Rot. Bonds7

About [5-[4-(diethylamino)anilino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone

[5-[4-(diethylamino)anilino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 109230532) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is [5-[4-(diethylamino)anilino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[4-(diethylamino)anilino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID109230532
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name[5-[4-(diethylamino)anilino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cncc(Nc3ccc(N(CC)CC)cc3)c2)CC1
InChIInChI=1S/C22H31N5O/c1-4-25-11-13-27(14-12-25)22(28)18-15-20(17-23-16-18)24-19-7-9-21(10-8-19)26(5-2)6-3/h7-10,15-17,24H,4-6,11-14H2,1-3H3
InChIKeyHEUAQFRRNFONAM-UHFFFAOYSA-N
XLogP3.45
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.45
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

[5-(3-bromoanilino)-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 109230538
1-[4-[5-[4-(dimethylamino)anilino]pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109231128
5-(azepane-1-carbonyl)-N-[4-(diethylamino)phenyl]pyridine-3-carboxamide
CID 109107727
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
1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109231098
5-[4-(diethylamino)anilino]-N-prop-2-enylpyridine-3-carboxamide
CID 109224099
(4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone
CID 109230198
[2-[4-(diethylamino)anilino]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249349
[5-(4-ethylanilino)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109227088
azepan-1-yl-[5-(diethylamino)-3-pyridinyl]methanone
CID 109238896
N-[4-[[5-(4-methylpiperidine-1-carbonyl)-3-pyridinyl]amino]phenyl]acetamide
CID 109227130

Frequently Asked Questions

What is the IUPAC name of [5-[4-(diethylamino)anilino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [5-[4-(diethylamino)anilino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone (CID 109230532) is [5-[4-(diethylamino)anilino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[4-(diethylamino)anilino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[4-(diethylamino)anilino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cncc(Nc3ccc(N(CC)CC)cc3)c2)CC1.
What is the InChIKey of [5-[4-(diethylamino)anilino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is HEUAQFRRNFONAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-4-25-11-13-27(14-12-25)22(28)18-15-20(17-23-16-18)24-19-7-9-21(10-8-19)26(5-2)6-3/h7-10,15-17,24H,4-6,11-14H2,1-3H3.
What are the key properties of [5-[4-(diethylamino)anilino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
[5-[4-(diethylamino)anilino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 381.52 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(diethylamino)anilino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 109230532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).