ethyl 4-[5-(3-acetylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate

C21H24N4O4 — CID 109238322

IUPACethyl 4-[5-(3-acetylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cncc(Nc3cccc(C(C)=O)c3)c2)CC1
InChIInChI=1S/C21H24N4O4/c1-3-29-21(28)25-9-7-24(8-10-25)20(27)17-12-19(14-22-13-17)23-18-6-4-5-16(11-18)15(2)26/h4-6,11-14,23H,3,7-10H2,1-2H3
InChIKeyIIUUFAQQSTXZRE-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.94
Rot. Bonds5

About ethyl 4-[5-(3-acetylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[5-(3-acetylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 109238322) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 4-[5-(3-acetylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(3-acetylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID109238322
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Nameethyl 4-[5-(3-acetylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cncc(Nc3cccc(C(C)=O)c3)c2)CC1
InChIInChI=1S/C21H24N4O4/c1-3-29-21(28)25-9-7-24(8-10-25)20(27)17-12-19(14-22-13-17)23-18-6-4-5-16(11-18)15(2)26/h4-6,11-14,23H,3,7-10H2,1-2H3
InChIKeyIIUUFAQQSTXZRE-UHFFFAOYSA-N
XLogP2.94
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[5-(2,6-difluoroanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109238333
ethyl 5-(3-acetylanilino)pyridine-3-carboxylate
CID 82535061
ethyl 4-[5-(2-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109238304
ethyl 4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109238308
ethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352888
1-[3-[[5-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]amino]phenyl]ethanone
CID 109240561
[5-(3-bromoanilino)-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 109230538
ethyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate
CID 109231144
3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid
CID 82535045
[5-(3-bromoanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225656
ethyl 4-[5-[(2-methylphenyl)carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109106680
[4-(4-fluorophenyl)piperazin-1-yl]-[5-(3-methylanilino)-3-pyridinyl]methanone
CID 109237606

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(3-acetylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(3-acetylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate (CID 109238322) is ethyl 4-[5-(3-acetylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(3-acetylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(3-acetylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cncc(Nc3cccc(C(C)=O)c3)c2)CC1.
What is the InChIKey of ethyl 4-[5-(3-acetylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is IIUUFAQQSTXZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-3-29-21(28)25-9-7-24(8-10-25)20(27)17-12-19(14-22-13-17)23-18-6-4-5-16(11-18)15(2)26/h4-6,11-14,23H,3,7-10H2,1-2H3.
What are the key properties of ethyl 4-[5-(3-acetylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[5-(3-acetylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(3-acetylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109238322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).