ethyl 4-[2-(2,3-dimethylanilino)pyridine-4-carbonyl]piperazine-1-carboxylate

C21H26N4O3 — CID 109174269

IUPACethyl 4-[2-(2,3-dimethylanilino)pyridine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccnc(Nc3cccc(C)c3C)c2)CC1
InChIInChI=1S/C21H26N4O3/c1-4-28-21(27)25-12-10-24(11-13-25)20(26)17-8-9-22-19(14-17)23-18-7-5-6-15(2)16(18)3/h5-9,14H,4,10-13H2,1-3H3,(H,22,23)
InChIKeyAHVJTFNKMQYTAO-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.36
Rot. Bonds4

About ethyl 4-[2-(2,3-dimethylanilino)pyridine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-(2,3-dimethylanilino)pyridine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 109174269) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 4-[2-(2,3-dimethylanilino)pyridine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,3-dimethylanilino)pyridine-4-carbonyl]piperazine-1-carboxylate
PubChem CID109174269
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Nameethyl 4-[2-(2,3-dimethylanilino)pyridine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccnc(Nc3cccc(C)c3C)c2)CC1
InChIInChI=1S/C21H26N4O3/c1-4-28-21(27)25-12-10-24(11-13-25)20(26)17-8-9-22-19(14-17)23-18-7-5-6-15(2)16(18)3/h5-9,14H,4,10-13H2,1-3H3,(H,22,23)
InChIKeyAHVJTFNKMQYTAO-UHFFFAOYSA-N
XLogP3.36
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109160323
ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898002
ethyl 4-[2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]piperazine-1-carboxylate
CID 109167814
ethyl 4-[4-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 43002330
[2-(2-methylanilino)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174558
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(2-methylanilino)-4-pyridinyl]methanone
CID 109174472
ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950321
[2-(butan-2-ylamino)-4-pyridinyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 109165914
2-(2,3-dimethylanilino)-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide
CID 109167959
1-[4-[2-(quinolin-8-ylamino)pyridine-4-carbonyl]piperazin-1-yl]ethanone
CID 109169103
ethyl 4-[6-(2-methylanilino)pyridazine-3-carbonyl]piperazine-1-carboxylate
CID 109123868
[6-(2,3-dimethylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345153

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,3-dimethylanilino)pyridine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2,3-dimethylanilino)pyridine-4-carbonyl]piperazine-1-carboxylate (CID 109174269) is ethyl 4-[2-(2,3-dimethylanilino)pyridine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,3-dimethylanilino)pyridine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,3-dimethylanilino)pyridine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccnc(Nc3cccc(C)c3C)c2)CC1.
What is the InChIKey of ethyl 4-[2-(2,3-dimethylanilino)pyridine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is AHVJTFNKMQYTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-4-28-21(27)25-12-10-24(11-13-25)20(26)17-8-9-22-19(14-17)23-18-7-5-6-15(2)16(18)3/h5-9,14H,4,10-13H2,1-3H3,(H,22,23).
What are the key properties of ethyl 4-[2-(2,3-dimethylanilino)pyridine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-(2,3-dimethylanilino)pyridine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,3-dimethylanilino)pyridine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109174269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).