ethyl 4-[1-amino-3-(5-chloro-2-piperidin-1-ylphenyl)-1-oxohexan-2-yl]benzoate

C26H33ClN2O3 — CID 70417120

IUPACethyl 4-[1-amino-3-(5-chloro-2-piperidin-1-ylphenyl)-1-oxohexan-2-yl]benzoate
SMILESCCCC(c1cc(Cl)ccc1N1CCCCC1)C(C(N)=O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C26H33ClN2O3/c1-3-8-21(22-17-20(27)13-14-23(22)29-15-6-5-7-16-29)24(25(28)30)18-9-11-19(12-10-18)26(31)32-4-2/h9-14,17,21,24H,3-8,15-16H2,1-2H3,(H2,28,30)
InChIKeyKVBRPFRQAWTIAH-UHFFFAOYSA-N
MW457.01 g/mol
LogP5.66
Rot. Bonds9

About ethyl 4-[1-amino-3-(5-chloro-2-piperidin-1-ylphenyl)-1-oxohexan-2-yl]benzoate

ethyl 4-[1-amino-3-(5-chloro-2-piperidin-1-ylphenyl)-1-oxohexan-2-yl]benzoate (PubChem CID 70417120) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is ethyl 4-[1-amino-3-(5-chloro-2-piperidin-1-ylphenyl)-1-oxohexan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-amino-3-(5-chloro-2-piperidin-1-ylphenyl)-1-oxohexan-2-yl]benzoate
PubChem CID70417120
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC Nameethyl 4-[1-amino-3-(5-chloro-2-piperidin-1-ylphenyl)-1-oxohexan-2-yl]benzoate
SMILESCCCC(c1cc(Cl)ccc1N1CCCCC1)C(C(N)=O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C26H33ClN2O3/c1-3-8-21(22-17-20(27)13-14-23(22)29-15-6-5-7-16-29)24(25(28)30)18-9-11-19(12-10-18)26(31)32-4-2/h9-14,17,21,24H,3-8,15-16H2,1-2H3,(H2,28,30)
InChIKeyKVBRPFRQAWTIAH-UHFFFAOYSA-N
XLogP5.66
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.01
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate
CID 57253185
ethyl 4-[1-amino-1-oxo-4-phenyl-3-(2-piperidin-1-ylphenyl)butan-2-yl]benzoate
CID 70417081
ethyl 4-[1-amino-1-oxo-3-phenyl-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]benzoate
CID 70418372
ethyl 4-[2-(ethylamino)-1-(5-iodo-2-piperidin-1-ylphenyl)-2-oxoethyl]benzoate
CID 54555579
methyl 2-(5-chloro-2-piperidin-1-ylphenyl)-2-hydroxyacetate
CID 117456058
methyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate
CID 11798080
1-(5-chloro-2-piperidin-1-ylphenyl)-3-methylbutan-1-amine
CID 58625280
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
ethyl 2-phenyl-2-(2-piperidin-1-ylphenyl)acetate
CID 54107897
ethyl 5-bromo-6-piperidin-1-ylnaphthalene-2-carboxylate
CID 90128434
methyl 4-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]-2-(ethylamino)-2-oxoethyl]benzoate
CID 54547355
ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate
CID 10549439

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-amino-3-(5-chloro-2-piperidin-1-ylphenyl)-1-oxohexan-2-yl]benzoate?
The IUPAC name of ethyl 4-[1-amino-3-(5-chloro-2-piperidin-1-ylphenyl)-1-oxohexan-2-yl]benzoate (CID 70417120) is ethyl 4-[1-amino-3-(5-chloro-2-piperidin-1-ylphenyl)-1-oxohexan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-amino-3-(5-chloro-2-piperidin-1-ylphenyl)-1-oxohexan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[1-amino-3-(5-chloro-2-piperidin-1-ylphenyl)-1-oxohexan-2-yl]benzoate is CCCC(c1cc(Cl)ccc1N1CCCCC1)C(C(N)=O)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[1-amino-3-(5-chloro-2-piperidin-1-ylphenyl)-1-oxohexan-2-yl]benzoate?
The InChIKey is KVBRPFRQAWTIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O3/c1-3-8-21(22-17-20(27)13-14-23(22)29-15-6-5-7-16-29)24(25(28)30)18-9-11-19(12-10-18)26(31)32-4-2/h9-14,17,21,24H,3-8,15-16H2,1-2H3,(H2,28,30).
What are the key properties of ethyl 4-[1-amino-3-(5-chloro-2-piperidin-1-ylphenyl)-1-oxohexan-2-yl]benzoate?
ethyl 4-[1-amino-3-(5-chloro-2-piperidin-1-ylphenyl)-1-oxohexan-2-yl]benzoate has a molecular weight of 457.01 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-amino-3-(5-chloro-2-piperidin-1-ylphenyl)-1-oxohexan-2-yl]benzoate is sourced from PubChem (CID 70417120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).