ethyl 4-[5-(3,4-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate

C21H26N4O3 — CID 109194138

IUPACethyl 4-[5-(3,4-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(Nc3ccc(C)c(C)c3)cn2)CC1
InChIInChI=1S/C21H26N4O3/c1-4-28-21(27)25-11-9-24(10-12-25)20(26)19-8-7-18(14-22-19)23-17-6-5-15(2)16(3)13-17/h5-8,13-14,23H,4,9-12H2,1-3H3
InChIKeyRPHVAPLJRIMLHK-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.36
Rot. Bonds4

About ethyl 4-[5-(3,4-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[5-(3,4-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 109194138) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 4-[5-(3,4-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(3,4-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
PubChem CID109194138
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Nameethyl 4-[5-(3,4-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(Nc3ccc(C)c(C)c3)cn2)CC1
InChIInChI=1S/C21H26N4O3/c1-4-28-21(27)25-11-9-24(10-12-25)20(26)19-8-7-18(14-22-19)23-17-6-5-15(2)16(3)13-17/h5-8,13-14,23H,4,9-12H2,1-3H3
InChIKeyRPHVAPLJRIMLHK-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-[5-(2,5-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109194137
ethyl 4-[[5-(3,4-dimethylanilino)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109194066
4-[5-(3,4-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109186977
ethyl 4-[5-(2-methoxyanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109194154
ethyl 4-[5-(2-ethoxyanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109194157
ethyl 4-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate
CID 109196834
[5-(4-bromo-3-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181936
[5-(3-chloro-4-methylanilino)-2-pyridinyl]-morpholin-4-ylmethanone
CID 109184666
[5-(3,4-difluoroanilino)-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 109186753
ethyl 4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109215913
ethyl 4-[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109187379
(4-ethylpiperazin-1-yl)-[5-(4-fluoroanilino)-2-pyridinyl]methanone
CID 109186689

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(3,4-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(3,4-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate (CID 109194138) is ethyl 4-[5-(3,4-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(3,4-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(3,4-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(Nc3ccc(C)c(C)c3)cn2)CC1.
What is the InChIKey of ethyl 4-[5-(3,4-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is RPHVAPLJRIMLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-4-28-21(27)25-11-9-24(10-12-25)20(26)19-8-7-18(14-22-19)23-17-6-5-15(2)16(3)13-17/h5-8,13-14,23H,4,9-12H2,1-3H3.
What are the key properties of ethyl 4-[5-(3,4-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[5-(3,4-dimethylanilino)pyridine-2-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-[5-(3,4-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109194138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).