methyl 4-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]-2-(ethylamino)-2-oxoethyl]benzoate

C24H29ClN2O3 — CID 54547355

IUPACmethyl 4-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]-2-(ethylamino)-2-oxoethyl]benzoate
SMILESCCNC(=O)C(c1ccc(C(=O)OC)cc1)c1cc(Cl)ccc1N1CCCC(C)C1
InChIInChI=1S/C24H29ClN2O3/c1-4-26-23(28)22(17-7-9-18(10-8-17)24(29)30-3)20-14-19(25)11-12-21(20)27-13-5-6-16(2)15-27/h7-12,14,16,22H,4-6,13,15H2,1-3H3,(H,26,28)
InChIKeyZHLJALWDJVWGHD-UHFFFAOYSA-N
MW428.96 g/mol
LogP4.63
Rot. Bonds6

About methyl 4-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]-2-(ethylamino)-2-oxoethyl]benzoate

methyl 4-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]-2-(ethylamino)-2-oxoethyl]benzoate (PubChem CID 54547355) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is methyl 4-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]-2-(ethylamino)-2-oxoethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]-2-(ethylamino)-2-oxoethyl]benzoate
PubChem CID54547355
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Namemethyl 4-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]-2-(ethylamino)-2-oxoethyl]benzoate
SMILESCCNC(=O)C(c1ccc(C(=O)OC)cc1)c1cc(Cl)ccc1N1CCCC(C)C1
InChIInChI=1S/C24H29ClN2O3/c1-4-26-23(28)22(17-7-9-18(10-8-17)24(29)30-3)20-14-19(25)11-12-21(20)27-13-5-6-16(2)15-27/h7-12,14,16,22H,4-6,13,15H2,1-3H3,(H,26,28)
InChIKeyZHLJALWDJVWGHD-UHFFFAOYSA-N
XLogP4.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]-2-(ethylamino)-2-oxoethyl]benzoate?
The IUPAC name of methyl 4-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]-2-(ethylamino)-2-oxoethyl]benzoate (CID 54547355) is methyl 4-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]-2-(ethylamino)-2-oxoethyl]benzoate.
What is the SMILES notation for methyl 4-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]-2-(ethylamino)-2-oxoethyl]benzoate?
The canonical SMILES for methyl 4-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]-2-(ethylamino)-2-oxoethyl]benzoate is CCNC(=O)C(c1ccc(C(=O)OC)cc1)c1cc(Cl)ccc1N1CCCC(C)C1.
What is the InChIKey of methyl 4-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]-2-(ethylamino)-2-oxoethyl]benzoate?
The InChIKey is ZHLJALWDJVWGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-4-26-23(28)22(17-7-9-18(10-8-17)24(29)30-3)20-14-19(25)11-12-21(20)27-13-5-6-16(2)15-27/h7-12,14,16,22H,4-6,13,15H2,1-3H3,(H,26,28).
What are the key properties of methyl 4-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]-2-(ethylamino)-2-oxoethyl]benzoate?
methyl 4-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]-2-(ethylamino)-2-oxoethyl]benzoate has a molecular weight of 428.96 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]-2-(ethylamino)-2-oxoethyl]benzoate is sourced from PubChem (CID 54547355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).