ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylate

C31H41ClN2O6 — CID 53326299

IUPACethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2OC)C1
InChIInChI=1S/C31H41ClN2O6/c1-6-40-30(38)21-10-9-17-33(19-21)27(35)15-16-28(36)34(20-31(2,3)4)25-14-13-22(32)18-24(25)29(37)23-11-7-8-12-26(23)39-5/h7-8,11-14,18,21,29,37H,6,9-10,15-17,19-20H2,1-5H3
InChIKeyHHLDHSVHGDDFLM-UHFFFAOYSA-N
MW573.13 g/mol
LogP5.39
Rot. Bonds10

About ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylate

ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylate (PubChem CID 53326299) has the molecular formula C31H41ClN2O6 and a molecular weight of 573.13 g/mol. Its IUPAC name is ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylate
PubChem CID53326299
Molecular FormulaC31H41ClN2O6
Molecular Weight573.13 g/mol
Exact Mass572.27
IUPAC Nameethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2OC)C1
InChIInChI=1S/C31H41ClN2O6/c1-6-40-30(38)21-10-9-17-33(19-21)27(35)15-16-28(36)34(20-31(2,3)4)25-14-13-22(32)18-24(25)29(37)23-11-7-8-12-26(23)39-5/h7-8,11-14,18,21,29,37H,6,9-10,15-17,19-20H2,1-5H3
InChIKeyHHLDHSVHGDDFLM-UHFFFAOYSA-N
XLogP5.39
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.13
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylate
CID 56675542
ethyl 1-[4-[4-chloro-2-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate
CID 53317678
(3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-(3-hydroxy-3-methylbutoxy)anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 56661901
1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 53319688
1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 56672281
ethyl (3R)-1-[3-(2,3-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014719
ethyl (3S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014542
ethyl 1-[2-[13-chloro-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-dioxo-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-6-yl]acetyl]piperidine-3-carboxylate
CID 177382722
ethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate
CID 42698716
ethyl 1-(4-indol-1-yl-4-oxobutanoyl)piperidine-3-carboxylate
CID 84553269
ethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 135872310
ethyl 1-(3-chloropropanoyl)piperidine-3-carboxylate
CID 24700551

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylate (CID 53326299) is ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2OC)C1.
What is the InChIKey of ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylate?
The InChIKey is HHLDHSVHGDDFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN2O6/c1-6-40-30(38)21-10-9-17-33(19-21)27(35)15-16-28(36)34(20-31(2,3)4)25-14-13-22(32)18-24(25)29(37)23-11-7-8-12-26(23)39-5/h7-8,11-14,18,21,29,37H,6,9-10,15-17,19-20H2,1-5H3.
What are the key properties of ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylate?
ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylate has a molecular weight of 573.13 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 53326299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).