ethyl 4-[5-[(2-methylphenyl)carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate

C21H24N4O4 — CID 109106680

IUPACethyl 4-[5-[(2-methylphenyl)carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cncc(C(=O)Nc3ccccc3C)c2)CC1
InChIInChI=1S/C21H24N4O4/c1-3-29-21(28)25-10-8-24(9-11-25)20(27)17-12-16(13-22-14-17)19(26)23-18-7-5-4-6-15(18)2/h4-7,12-14H,3,8-11H2,1-2H3,(H,23,26)
InChIKeyHYUCRUDPZKRPQQ-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.56
Rot. Bonds4

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

ethyl 4-[5-[(2-methylphenyl)carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 109106680) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 4-[5-[(2-methylphenyl)carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[(2-methylphenyl)carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID109106680
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Nameethyl 4-[5-[(2-methylphenyl)carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cncc(C(=O)Nc3ccccc3C)c2)CC1
InChIInChI=1S/C21H24N4O4/c1-3-29-21(28)25-10-8-24(9-11-25)20(27)17-12-16(13-22-14-17)19(26)23-18-7-5-4-6-15(18)2/h4-7,12-14H,3,8-11H2,1-2H3,(H,23,26)
InChIKeyHYUCRUDPZKRPQQ-UHFFFAOYSA-N
XLogP2.56
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[5-(2-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109238304
N-(2-ethylphenyl)-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102918
N-(2,4-dimethylphenyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104584
ethyl 4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109238308
ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 886863
ethyl 4-[3-(phenylcarbamoyl)benzoyl]piperazine-1-carboxylate
CID 109055762
ethyl 2-[[5-(3-methylpiperidine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate
CID 109107562
5-(4-acetylpiperazine-1-carbonyl)-N-(2-cyanophenyl)pyridine-3-carboxamide
CID 109104825
5-(4-methylpiperazine-1-carbonyl)-N-(2-propan-2-ylphenyl)pyridine-3-carboxamide
CID 109104467
ethyl 4-[5-(diethylcarbamoyl)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109106671
ethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 2984971
N-(3-chloro-2-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104479

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(2-methylphenyl)carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[(2-methylphenyl)carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate (CID 109106680) is ethyl 4-[5-[(2-methylphenyl)carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[(2-methylphenyl)carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[(2-methylphenyl)carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cncc(C(=O)Nc3ccccc3C)c2)CC1.
What is the InChIKey of ethyl 4-[5-[(2-methylphenyl)carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is HYUCRUDPZKRPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-3-29-21(28)25-10-8-24(9-11-25)20(27)17-12-16(13-22-14-17)19(26)23-18-7-5-4-6-15(18)2/h4-7,12-14H,3,8-11H2,1-2H3,(H,23,26).
What are the key properties of ethyl 4-[5-[(2-methylphenyl)carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[5-[(2-methylphenyl)carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 2.56, 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-methylphenyl)carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109106680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).