methyl 5-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate

C25H31N3O6 — CID 118626453

IUPACmethyl 5-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate
SMILESCCOc1ccc(C(C)=O)cc1NC(=O)c1ccc(OCCN2CCNCC2)c(C(=O)OC)c1
InChIInChI=1S/C25H31N3O6/c1-4-33-23-8-5-18(17(2)29)16-21(23)27-24(30)19-6-7-22(20(15-19)25(31)32-3)34-14-13-28-11-9-26-10-12-28/h5-8,15-16,26H,4,9-14H2,1-3H3,(H,27,30)
InChIKeyLQHWWGHAUAZICR-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.61
Rot. Bonds10

About methyl 5-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate

methyl 5-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate (PubChem CID 118626453) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl 5-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate
PubChem CID118626453
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Namemethyl 5-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate
SMILESCCOc1ccc(C(C)=O)cc1NC(=O)c1ccc(OCCN2CCNCC2)c(C(=O)OC)c1
InChIInChI=1S/C25H31N3O6/c1-4-33-23-8-5-18(17(2)29)16-21(23)27-24(30)19-6-7-22(20(15-19)25(31)32-3)34-14-13-28-11-9-26-10-12-28/h5-8,15-16,26H,4,9-14H2,1-3H3,(H,27,30)
InChIKeyLQHWWGHAUAZICR-UHFFFAOYSA-N
XLogP2.61
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate with MolForge

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Related Compounds

Upidosin
CID 148842
3-[(5-Acetyl-2-Ethoxyphenyl)carbamoyl]benzoic Acid
CID 91808023
3-methyl-4-oxo-2-phenyl-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]chromene-8-carboxamide
CID 19972363
2-{[4-(2-methoxyphenyl)piperazin-1-yl]carbonyl}-6,8-dimethyl-4H-chromen-4-one
CID 4970947
Dimethyl 5-[(5-ethanoyl-2-ethoxy-phenyl)amino]benzene-1,3-dicarboxylate
CID 131953424
4-(3-Morpholinopropoxy)-N-(m-tolyl)-2-hydroxybenzamide (10a)
CID 91937890
3-[2-[4-[3-[(3-Methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]propyl nitrate
CID 11039289
8-Acetyl-7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-methylchromen-2-one
CID 145970782
8-Acetyl-7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-methylchromen-2-one
CID 145973003
Tert-butyl 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoylamino]benzoate;hydrochloride
CID 162671629
1-(3,5-Dimethyl-4-methoxybenzoyl)-4-(2-ethoxyphenyl)piperazine
CID 455378
4-butoxy-N-{3,5-dimethyl-4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}benzamide
CID 3853330

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate?
The IUPAC name of methyl 5-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate (CID 118626453) is methyl 5-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate.
What is the SMILES notation for methyl 5-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate?
The canonical SMILES for methyl 5-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate is CCOc1ccc(C(C)=O)cc1NC(=O)c1ccc(OCCN2CCNCC2)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate?
The InChIKey is LQHWWGHAUAZICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-4-33-23-8-5-18(17(2)29)16-21(23)27-24(30)19-6-7-22(20(15-19)25(31)32-3)34-14-13-28-11-9-26-10-12-28/h5-8,15-16,26H,4,9-14H2,1-3H3,(H,27,30).
What are the key properties of methyl 5-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate?
methyl 5-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate has a molecular weight of 469.54 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate is sourced from PubChem (CID 118626453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).