ethyl 5-chloro-6-[4-[methyl(phenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate

C20H23ClN4O3 — CID 54580994

IUPACethyl 5-chloro-6-[4-[methyl(phenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)N(C)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClN4O3/c1-3-28-19(26)15-13-17(21)18(22-14-15)24-9-11-25(12-10-24)20(27)23(2)16-7-5-4-6-8-16/h4-8,13-14H,3,9-12H2,1-2H3
InChIKeyFRBSOHBKGYVKPB-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.29
Rot. Bonds4

About ethyl 5-chloro-6-[4-[methyl(phenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-[methyl(phenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 54580994) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[methyl(phenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[methyl(phenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID54580994
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Nameethyl 5-chloro-6-[4-[methyl(phenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)N(C)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClN4O3/c1-3-28-19(26)15-13-17(21)18(22-14-15)24-9-11-25(12-10-24)20(27)23(2)16-7-5-4-6-8-16/h4-8,13-14H,3,9-12H2,1-2H3
InChIKeyFRBSOHBKGYVKPB-UHFFFAOYSA-N
XLogP3.29
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Chloro-2-ethyl-9-methyl-13-(phenoxymethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470671
Methyl 6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate
CID 1483244
Allyl 6-(4-phenylpiperazino)nicotinate
CID 3609289
Methyl 2-[1-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 3238339
Ethyl 6-(4-{[(4-chlorophenyl)amino]carbonyl}piperazin-1-yl)-5-cyano-2-(trifluoro-methyl)nicotinate
CID 2746550
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
2-{4-[4-(4,4-Dimethyl-2,6-dioxo-piperidin-1-yl)-butyl]-piperazin-1-yl}-nicotinic acid methyl ester
CID 13771043

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[methyl(phenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[methyl(phenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 54580994) is ethyl 5-chloro-6-[4-[methyl(phenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[methyl(phenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[methyl(phenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)N(C)c3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[methyl(phenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is FRBSOHBKGYVKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-3-28-19(26)15-13-17(21)18(22-14-15)24-9-11-25(12-10-24)20(27)23(2)16-7-5-4-6-8-16/h4-8,13-14H,3,9-12H2,1-2H3.
What are the key properties of ethyl 5-chloro-6-[4-[methyl(phenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[methyl(phenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 402.88 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[methyl(phenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 54580994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).