ethyl 4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate

C22H28N4O3 — CID 109238308

IUPACethyl 4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cncc(Nc3ccccc3C(C)C)c2)CC1
InChIInChI=1S/C22H28N4O3/c1-4-29-22(28)26-11-9-25(10-12-26)21(27)17-13-18(15-23-14-17)24-20-8-6-5-7-19(20)16(2)3/h5-8,13-16,24H,4,9-12H2,1-3H3
InChIKeyIOQBOIZCBIGAPY-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.86
Rot. Bonds5

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

ethyl 4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 109238308) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID109238308
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Nameethyl 4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cncc(Nc3ccccc3C(C)C)c2)CC1
InChIInChI=1S/C22H28N4O3/c1-4-29-22(28)26-11-9-25(10-12-26)21(27)17-13-18(15-23-14-17)24-20-8-6-5-7-19(20)16(2)3/h5-8,13-16,24H,4,9-12H2,1-3H3
InChIKeyIOQBOIZCBIGAPY-UHFFFAOYSA-N
XLogP3.86
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109231087
ethyl 4-[5-(2-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109238304
[5-(2-ethoxyanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230172
ethyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate
CID 109231144
ethyl 4-[5-(3-acetylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109238322
ethyl 4-[5-(2,6-difluoroanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109238333
ethyl 4-[5-[(2-methylphenyl)carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109106680
5-(2-propan-2-ylanilino)-N-propylpyridine-3-carboxamide
CID 109222867
[5-(2-methylanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226338
5-(4-methylpiperazine-1-carbonyl)-N-(2-propan-2-ylphenyl)pyridine-3-carboxamide
CID 109104467
[5-[2,6-di(propan-2-yl)anilino]-3-pyridinyl]-morpholin-4-ylmethanone
CID 109228524
5-(2-propan-2-ylanilino)-N-prop-2-enylpyridine-3-carboxamide
CID 109224053

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate (CID 109238308) is ethyl 4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cncc(Nc3ccccc3C(C)C)c2)CC1.
What is the InChIKey of ethyl 4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is IOQBOIZCBIGAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-29-22(28)26-11-9-25(10-12-26)21(27)17-13-18(15-23-14-17)24-20-8-6-5-7-19(20)16(2)3/h5-8,13-16,24H,4,9-12H2,1-3H3.
What are the key properties of ethyl 4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109238308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).