ethyl 4-[2-(ethylamino)-1-(5-iodo-2-piperidin-1-ylphenyl)-2-oxoethyl]benzoate

C24H29IN2O3 — CID 54555579

IUPACethyl 4-[2-(ethylamino)-1-(5-iodo-2-piperidin-1-ylphenyl)-2-oxoethyl]benzoate
SMILESCCNC(=O)C(c1ccc(C(=O)OCC)cc1)c1cc(I)ccc1N1CCCCC1
InChIInChI=1S/C24H29IN2O3/c1-3-26-23(28)22(17-8-10-18(11-9-17)24(29)30-4-2)20-16-19(25)12-13-21(20)27-14-6-5-7-15-27/h8-13,16,22H,3-7,14-15H2,1-2H3,(H,26,28)
InChIKeyZMYDULKTSSAUPT-UHFFFAOYSA-N
MW520.41 g/mol
LogP4.73
Rot. Bonds7

About ethyl 4-[2-(ethylamino)-1-(5-iodo-2-piperidin-1-ylphenyl)-2-oxoethyl]benzoate

ethyl 4-[2-(ethylamino)-1-(5-iodo-2-piperidin-1-ylphenyl)-2-oxoethyl]benzoate (PubChem CID 54555579) has the molecular formula C24H29IN2O3 and a molecular weight of 520.41 g/mol. Its IUPAC name is ethyl 4-[2-(ethylamino)-1-(5-iodo-2-piperidin-1-ylphenyl)-2-oxoethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(ethylamino)-1-(5-iodo-2-piperidin-1-ylphenyl)-2-oxoethyl]benzoate
PubChem CID54555579
Molecular FormulaC24H29IN2O3
Molecular Weight520.41 g/mol
Exact Mass520.12
IUPAC Nameethyl 4-[2-(ethylamino)-1-(5-iodo-2-piperidin-1-ylphenyl)-2-oxoethyl]benzoate
SMILESCCNC(=O)C(c1ccc(C(=O)OCC)cc1)c1cc(I)ccc1N1CCCCC1
InChIInChI=1S/C24H29IN2O3/c1-3-26-23(28)22(17-8-10-18(11-9-17)24(29)30-4-2)20-16-19(25)12-13-21(20)27-14-6-5-7-15-27/h8-13,16,22H,3-7,14-15H2,1-2H3,(H,26,28)
InChIKeyZMYDULKTSSAUPT-UHFFFAOYSA-N
XLogP4.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.41
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(ethylamino)-1-(5-iodo-2-piperidin-1-ylphenyl)-2-oxoethyl]benzoate?
The IUPAC name of ethyl 4-[2-(ethylamino)-1-(5-iodo-2-piperidin-1-ylphenyl)-2-oxoethyl]benzoate (CID 54555579) is ethyl 4-[2-(ethylamino)-1-(5-iodo-2-piperidin-1-ylphenyl)-2-oxoethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(ethylamino)-1-(5-iodo-2-piperidin-1-ylphenyl)-2-oxoethyl]benzoate?
The canonical SMILES for ethyl 4-[2-(ethylamino)-1-(5-iodo-2-piperidin-1-ylphenyl)-2-oxoethyl]benzoate is CCNC(=O)C(c1ccc(C(=O)OCC)cc1)c1cc(I)ccc1N1CCCCC1.
What is the InChIKey of ethyl 4-[2-(ethylamino)-1-(5-iodo-2-piperidin-1-ylphenyl)-2-oxoethyl]benzoate?
The InChIKey is ZMYDULKTSSAUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29IN2O3/c1-3-26-23(28)22(17-8-10-18(11-9-17)24(29)30-4-2)20-16-19(25)12-13-21(20)27-14-6-5-7-15-27/h8-13,16,22H,3-7,14-15H2,1-2H3,(H,26,28).
What are the key properties of ethyl 4-[2-(ethylamino)-1-(5-iodo-2-piperidin-1-ylphenyl)-2-oxoethyl]benzoate?
ethyl 4-[2-(ethylamino)-1-(5-iodo-2-piperidin-1-ylphenyl)-2-oxoethyl]benzoate has a molecular weight of 520.41 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(ethylamino)-1-(5-iodo-2-piperidin-1-ylphenyl)-2-oxoethyl]benzoate is sourced from PubChem (CID 54555579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).