4-[1-(5-acetamido-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid

C24H29N3O4 — CID 70417583

IUPAC4-[1-(5-acetamido-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid
SMILESCCNC(=O)C(c1ccc(C(=O)O)cc1)c1cc(NC(C)=O)ccc1N1CCCCC1
InChIInChI=1S/C24H29N3O4/c1-3-25-23(29)22(17-7-9-18(10-8-17)24(30)31)20-15-19(26-16(2)28)11-12-21(20)27-13-5-4-6-14-27/h7-12,15,22H,3-6,13-14H2,1-2H3,(H,25,29)(H,26,28)(H,30,31)
InChIKeyIGAMOYUNNFOQSU-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.60
Rot. Bonds7

About 4-[1-(5-acetamido-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid

4-[1-(5-acetamido-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid (PubChem CID 70417583) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[1-(5-acetamido-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(5-acetamido-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid
PubChem CID70417583
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name4-[1-(5-acetamido-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid
SMILESCCNC(=O)C(c1ccc(C(=O)O)cc1)c1cc(NC(C)=O)ccc1N1CCCCC1
InChIInChI=1S/C24H29N3O4/c1-3-25-23(29)22(17-7-9-18(10-8-17)24(30)31)20-15-19(26-16(2)28)11-12-21(20)27-13-5-4-6-14-27/h7-12,15,22H,3-6,13-14H2,1-2H3,(H,25,29)(H,26,28)(H,30,31)
InChIKeyIGAMOYUNNFOQSU-UHFFFAOYSA-N
XLogP3.60
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[1-(5-amino-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid
CID 54031071
ethyl 4-[2-(ethylamino)-1-(5-iodo-2-piperidin-1-ylphenyl)-2-oxoethyl]benzoate
CID 54555579
sodium 4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzoate
CID 70417455
4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]-N-methylbenzamide
CID 54482045
N-butyl-4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzamide
CID 54471905
2-formyloxyethyl 4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzoate
CID 57192962
methyl 4-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]-2-(ethylamino)-2-oxoethyl]benzoate
CID 54547355
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
N-(4-amino-3-piperidin-1-ylphenyl)acetamide
CID 69310437
4-acetamido-2-piperidin-1-ylbenzamide
CID 69312911
5-[(2,2-diphenylacetyl)amino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 3595369
4-butan-2-yloxy-N-(3-fluoro-4-piperidin-1-ylphenyl)benzamide
CID 17091477

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-acetamido-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[1-(5-acetamido-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid (CID 70417583) is 4-[1-(5-acetamido-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[1-(5-acetamido-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[1-(5-acetamido-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid is CCNC(=O)C(c1ccc(C(=O)O)cc1)c1cc(NC(C)=O)ccc1N1CCCCC1.
What is the InChIKey of 4-[1-(5-acetamido-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid?
The InChIKey is IGAMOYUNNFOQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-3-25-23(29)22(17-7-9-18(10-8-17)24(30)31)20-15-19(26-16(2)28)11-12-21(20)27-13-5-4-6-14-27/h7-12,15,22H,3-6,13-14H2,1-2H3,(H,25,29)(H,26,28)(H,30,31).
What are the key properties of 4-[1-(5-acetamido-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid?
4-[1-(5-acetamido-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid has a molecular weight of 423.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-acetamido-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 70417583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).