ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[4-[(4-butoxyphenyl)carbamoyl]piperazin-1-yl]-5-chloropyridine-3-carboxylate

C43H52Cl2N8O7 — CID 159807024

IUPACethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[4-[(4-butoxyphenyl)carbamoyl]piperazin-1-yl]-5-chloropyridine-3-carboxylate
SMILESCCCCOc1ccc(NC(=O)N2CCN(c3ncc(C(=O)OCC)cc3Cl)CC2)cc1.CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C23H29ClN4O4.C20H23ClN4O3/c1-3-5-14-32-19-8-6-18(7-9-19)26-23(30)28-12-10-27(11-13-28)21-20(24)15-17(16-25-21)22(29)31-4-2;1-2-28-19(26)16-12-17(21)18(22-14-16)24-8-10-25(11-9-24)20(27)23-13-15-6-4-3-5-7-15/h6-9,15-16H,3-5,10-14H2,1-2H3,(H,26,30);3-7,12,14H,2,8-11,13H2,1H3,(H,23,27)
InChIKeyNKNJZVKTSUNOPM-UHFFFAOYSA-N
MW863.84 g/mol
LogP7.39
Rot. Bonds13

About ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[4-[(4-butoxyphenyl)carbamoyl]piperazin-1-yl]-5-chloropyridine-3-carboxylate

ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[4-[(4-butoxyphenyl)carbamoyl]piperazin-1-yl]-5-chloropyridine-3-carboxylate (PubChem CID 159807024) has the molecular formula C43H52Cl2N8O7 and a molecular weight of 863.84 g/mol. Its IUPAC name is ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[4-[(4-butoxyphenyl)carbamoyl]piperazin-1-yl]-5-chloropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[4-[(4-butoxyphenyl)carbamoyl]piperazin-1-yl]-5-chloropyridine-3-carboxylate
PubChem CID159807024
Molecular FormulaC43H52Cl2N8O7
Molecular Weight863.84 g/mol
Exact Mass862.33
IUPAC Nameethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[4-[(4-butoxyphenyl)carbamoyl]piperazin-1-yl]-5-chloropyridine-3-carboxylate
SMILESCCCCOc1ccc(NC(=O)N2CCN(c3ncc(C(=O)OCC)cc3Cl)CC2)cc1.CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C23H29ClN4O4.C20H23ClN4O3/c1-3-5-14-32-19-8-6-18(7-9-19)26-23(30)28-12-10-27(11-13-28)21-20(24)15-17(16-25-21)22(29)31-4-2;1-2-28-19(26)16-12-17(21)18(22-14-16)24-8-10-25(11-9-24)20(27)23-13-15-6-4-3-5-7-15/h6-9,15-16H,3-5,10-14H2,1-2H3,(H,26,30);3-7,12,14H,2,8-11,13H2,1H3,(H,23,27)
InChIKeyNKNJZVKTSUNOPM-UHFFFAOYSA-N
XLogP7.39
TPSA158.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.84
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[4-[(4-butoxyphenyl)carbamoyl]piperazin-1-yl]-5-chloropyridine-3-carboxylate with MolForge

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Related Compounds

5-chloro-6-(4-(1-(4-fluorobenzyl)piperidin-4-yl)piperazin-1-yl)-N-(2-phenoxyethyl)nicotinamide
CID 11526863
5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)piperazin-1-yl)-N-(2-phenoxyethyl)nicotinamide
CID 11713886
Ethyl 5-chloro-6-(4-{[(3-methoxyphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751711
5-chloro-6-(4-(1-(4-cyanobenzyl)piperidin-4-yl)piperazin-1-yl)-N-(2-phenoxyethyl)nicotinamide
CID 45484739
5-chloro-6-(4-(1-(4-methoxybenzyl)piperidin-4-yl)piperazin-1-yl)-N-(2-phenoxyethyl)nicotinamide
CID 45484748
US20230339891, Example 93
CID 169490150
N-(1-Benzyl-piperidin-4-yl)-5-chloro-2-(4-methoxy-benzylamino)-nicotinamide
CID 44403506
5-chloro-6-[4-[(4-fluoro-3-methylphenoxy)methyl]piperidin-1-yl]-N-phenylpyridine-3-carboxamide
CID 44526657
5-chloro-N-(2-phenoxyethyl)-6-(4-(1-(4-(trifluoromethyl)benzyl)piperidin-4-yl)piperazin-1-yl)nicotinamide
CID 45484691
5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)piperazin-1-yl)-N-(3-methoxybenzyl)nicotinamide
CID 45484705
Ethyl 5-chloro-6-(4-{[(2-methoxyphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751579
N-[2-(2-Chlorophenyl)ethyl]-2-[4-(2-pyridinylamino)phenoxy]-3-pyridinecarboxamide
CID 59374274

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[4-[(4-butoxyphenyl)carbamoyl]piperazin-1-yl]-5-chloropyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[4-[(4-butoxyphenyl)carbamoyl]piperazin-1-yl]-5-chloropyridine-3-carboxylate (CID 159807024) is ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[4-[(4-butoxyphenyl)carbamoyl]piperazin-1-yl]-5-chloropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[4-[(4-butoxyphenyl)carbamoyl]piperazin-1-yl]-5-chloropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[4-[(4-butoxyphenyl)carbamoyl]piperazin-1-yl]-5-chloropyridine-3-carboxylate is CCCCOc1ccc(NC(=O)N2CCN(c3ncc(C(=O)OCC)cc3Cl)CC2)cc1.CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[4-[(4-butoxyphenyl)carbamoyl]piperazin-1-yl]-5-chloropyridine-3-carboxylate?
The InChIKey is NKNJZVKTSUNOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O4.C20H23ClN4O3/c1-3-5-14-32-19-8-6-18(7-9-19)26-23(30)28-12-10-27(11-13-28)21-20(24)15-17(16-25-21)22(29)31-4-2;1-2-28-19(26)16-12-17(21)18(22-14-16)24-8-10-25(11-9-24)20(27)23-13-15-6-4-3-5-7-15/h6-9,15-16H,3-5,10-14H2,1-2H3,(H,26,30);3-7,12,14H,2,8-11,13H2,1H3,(H,23,27).
What are the key properties of ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[4-[(4-butoxyphenyl)carbamoyl]piperazin-1-yl]-5-chloropyridine-3-carboxylate?
ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[4-[(4-butoxyphenyl)carbamoyl]piperazin-1-yl]-5-chloropyridine-3-carboxylate has a molecular weight of 863.84 g/mol, XLogP of 7.39, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate;ethyl 6-[4-[(4-butoxyphenyl)carbamoyl]piperazin-1-yl]-5-chloropyridine-3-carboxylate is sourced from PubChem (CID 159807024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).