ethyl 4-[5-[(3,4-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate

C21H26N4O3 — CID 113014233

IUPACethyl 4-[5-[(3,4-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)c(C)c3)cn2)CC1
InChIInChI=1S/C21H26N4O3/c1-4-28-21(27)25-11-9-24(10-12-25)19-8-7-18(14-22-19)23-20(26)17-6-5-15(2)16(3)13-17/h5-8,13-14H,4,9-12H2,1-3H3,(H,23,26)
InChIKeyRMFIKTKIXJGELP-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.23
Rot. Bonds4

About ethyl 4-[5-[(3,4-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate

ethyl 4-[5-[(3,4-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 113014233) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 4-[5-[(3,4-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[(3,4-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID113014233
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Nameethyl 4-[5-[(3,4-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)c(C)c3)cn2)CC1
InChIInChI=1S/C21H26N4O3/c1-4-28-21(27)25-11-9-24(10-12-25)19-8-7-18(14-22-19)23-20(26)17-6-5-15(2)16(3)13-17/h5-8,13-14H,4,9-12H2,1-3H3,(H,23,26)
InChIKeyRMFIKTKIXJGELP-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[5-[(3-methylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014225
ethyl 4-[5-[(4-methoxybenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014232
ethyl 3-[[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]propanoate
CID 143994466
ethyl 4-[5-(3-methylbutanoylamino)-2-pyridinyl]piperazine-1-carboxylate
CID 113014216
ethyl 5-[4-[5-[(4-methylbenzoyl)amino]-2-pyridinyl]piperazin-1-yl]-5-oxopentanoate
CID 46084352
ethyl 4-[4-[(4-methoxyphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 109174338
4-ethoxy-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 41303356
4-[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 91059200
4-chloro-N-[6-(4-propanoylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 42850043
N-(3,4-dimethylphenyl)-6-morpholin-4-ylpyridine-3-carboxamide
CID 17424831
3-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-nitrobenzamide
CID 26125820
ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 109174231

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(3,4-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[(3,4-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate (CID 113014233) is ethyl 4-[5-[(3,4-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[(3,4-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[(3,4-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)c(C)c3)cn2)CC1.
What is the InChIKey of ethyl 4-[5-[(3,4-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is RMFIKTKIXJGELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-4-28-21(27)25-11-9-24(10-12-25)19-8-7-18(14-22-19)23-20(26)17-6-5-15(2)16(3)13-17/h5-8,13-14H,4,9-12H2,1-3H3,(H,23,26).
What are the key properties of ethyl 4-[5-[(3,4-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate?
ethyl 4-[5-[(3,4-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.23, 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-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 113014233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).