ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate

C21H25ClN4O3 — CID 24751709

IUPACethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NCc3cccc(C)c3)CC2)c(Cl)c1
InChIInChI=1S/C21H25ClN4O3/c1-3-29-20(27)17-12-18(22)19(23-14-17)25-7-9-26(10-8-25)21(28)24-13-16-6-4-5-15(2)11-16/h4-6,11-12,14H,3,7-10,13H2,1-2H3,(H,24,28)
InChIKeyCOBXVHUGMILGEG-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.25
Rot. Bonds5

About ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 24751709) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID24751709
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Nameethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NCc3cccc(C)c3)CC2)c(Cl)c1
InChIInChI=1S/C21H25ClN4O3/c1-3-29-20(27)17-12-18(22)19(23-14-17)25-7-9-26(10-8-25)21(28)24-13-16-6-4-5-15(2)11-16/h4-6,11-12,14H,3,7-10,13H2,1-2H3,(H,24,28)
InChIKeyCOBXVHUGMILGEG-UHFFFAOYSA-N
XLogP3.25
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-chloro-6-[4-({[(4-methylphenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11503687
Ethyl 5-chloro-6-[4-({[(2-methylphenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11532836
Ethyl 5-chloro-6-(4-{[(phenylsulfonyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 11561528
Ethyl 5-chloro-6-[4-({[(4-chlorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11656053
Ethyl 5-chloro-6-[4-({[(2-chlorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11684524
Ethyl 5-chloro-6-[4-({[(4-fluorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11691323
Ethyl 5-chloro-6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 23642329
Ethyl 5-chloro-6-[4-({[1-(3-isopropenylphenyl)-1methylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24750561
Ethyl 6-{4-[(benzoylamino)carbonothioyl]piperazin-1-yl}-5-chloronicotinate
CID 24751017
Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-cyanonicotinate
CID 24751574
Ethyl 5-chloro-6-(4-{[(3,4-dichlorobenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751576
Ethyl 5-chloro-6-(4-{[(2-methylbenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751577

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 24751709) is ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)NCc3cccc(C)c3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is COBXVHUGMILGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-3-29-20(27)17-12-18(22)19(23-14-17)25-7-9-26(10-8-25)21(28)24-13-16-6-4-5-15(2)11-16/h4-6,11-12,14H,3,7-10,13H2,1-2H3,(H,24,28).
What are the key properties of ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 416.91 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24751709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).