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

C21H26N4O3 — CID 109194137

IUPACethyl 4-[5-(2,5-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(Nc3cc(C)ccc3C)cn2)CC1
InChIInChI=1S/C21H26N4O3/c1-4-28-21(27)25-11-9-24(10-12-25)20(26)18-8-7-17(14-22-18)23-19-13-15(2)5-6-16(19)3/h5-8,13-14,23H,4,9-12H2,1-3H3
InChIKeyDYBPBDKZLATYNO-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.36
Rot. Bonds4

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

ethyl 4-[5-(2,5-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 109194137) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 4-[5-(2,5-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(2,5-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
PubChem CID109194137
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Nameethyl 4-[5-(2,5-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(Nc3cc(C)ccc3C)cn2)CC1
InChIInChI=1S/C21H26N4O3/c1-4-28-21(27)25-11-9-24(10-12-25)20(26)18-8-7-17(14-22-18)23-19-13-15(2)5-6-16(19)3/h5-8,13-14,23H,4,9-12H2,1-3H3
InChIKeyDYBPBDKZLATYNO-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-(3,4-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109194138
azepan-1-yl-[5-(2,5-dimethylanilino)-2-pyridinyl]methanone
CID 109196768
ethyl 4-[5-(2-ethoxyanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109194157
ethyl 4-[5-(2-methoxyanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109194154
ethyl 4-[[6-[(2,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate
CID 109194100
4-[5-(5-chloro-2-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109186998
ethyl 4-[2-(2,5-dimethylanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108531030
ethyl 2-[[5-(2,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109198079
5-(2,5-dimethylanilino)pyridine-2-carbothioamide
CID 115488139
N-cyclopropyl-5-(2,5-dimethylanilino)pyridine-2-carboxamide
CID 109179930
ethyl 4-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate
CID 109196834
ethyl 4-[[5-(3,4-dimethylanilino)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109194066

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(2,5-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(2,5-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate (CID 109194137) is ethyl 4-[5-(2,5-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(2,5-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(2,5-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(Nc3cc(C)ccc3C)cn2)CC1.
What is the InChIKey of ethyl 4-[5-(2,5-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is DYBPBDKZLATYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-4-28-21(27)25-11-9-24(10-12-25)20(26)18-8-7-17(14-22-18)23-19-13-15(2)5-6-16(19)3/h5-8,13-14,23H,4,9-12H2,1-3H3.
What are the key properties of ethyl 4-[5-(2,5-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[5-(2,5-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-(2,5-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109194137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).