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

C20H24N4O3 — CID 109215913

IUPACethyl 4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(Nc3cccc(C)c3)ccn2)CC1
InChIInChI=1S/C20H24N4O3/c1-3-27-20(26)24-11-9-23(10-12-24)19(25)18-14-17(7-8-21-18)22-16-6-4-5-15(2)13-16/h4-8,13-14H,3,9-12H2,1-2H3,(H,21,22)
InChIKeyGJXLFAUXHDITHT-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.05
Rot. Bonds4

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

ethyl 4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 109215913) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is ethyl 4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
PubChem CID109215913
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Nameethyl 4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(Nc3cccc(C)c3)ccn2)CC1
InChIInChI=1S/C20H24N4O3/c1-3-27-20(26)24-11-9-23(10-12-24)19(25)18-14-17(7-8-21-18)22-16-6-4-5-15(2)13-16/h4-8,13-14H,3,9-12H2,1-2H3,(H,21,22)
InChIKeyGJXLFAUXHDITHT-UHFFFAOYSA-N
XLogP3.05
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 109209061
ethyl 4-[4-(cyclopropylamino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109201937
ethyl 4-[4-(butan-2-ylamino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109203480
ethyl 4-[4-(prop-2-enylamino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109202328
[4-(3,5-dimethylanilino)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208134
[4-(3-bromoanilino)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208197
ethyl 4-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109208836
ethyl 4-[(4-anilinopyridine-2-carbonyl)amino]piperidine-1-carboxylate
CID 109215840
ethyl 2-[[2-(4-acetylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109209133
[4-(3-methoxyanilino)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208164
ethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352888
ethyl 4-[[4-(3-fluoroanilino)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109215860

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate (CID 109215913) is ethyl 4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(Nc3cccc(C)c3)ccn2)CC1.
What is the InChIKey of ethyl 4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is GJXLFAUXHDITHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-3-27-20(26)24-11-9-23(10-12-24)19(25)18-14-17(7-8-21-18)22-16-6-4-5-15(2)13-16/h4-8,13-14H,3,9-12H2,1-2H3,(H,21,22).
What are the key properties of ethyl 4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 368.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109215913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).