propan-2-yl 4-[[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]amino]benzoate

C24H31N3O4 — CID 9259667

IUPACpropan-2-yl 4-[[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CN2CCN(CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O4/c1-19(2)31-24(29)20-8-10-21(11-9-20)25-23(28)18-27-14-12-26(13-15-27)16-17-30-22-6-4-3-5-7-22/h3-11,19H,12-18H2,1-2H3,(H,25,28)
InChIKeyOHOKSOCDKXCSEB-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.89
Rot. Bonds9

About propan-2-yl 4-[[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]amino]benzoate

propan-2-yl 4-[[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]amino]benzoate (PubChem CID 9259667) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]amino]benzoate
PubChem CID9259667
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Namepropan-2-yl 4-[[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CN2CCN(CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O4/c1-19(2)31-24(29)20-8-10-21(11-9-20)25-23(28)18-27-14-12-26(13-15-27)16-17-30-22-6-4-3-5-7-22/h3-11,19H,12-18H2,1-2H3,(H,25,28)
InChIKeyOHOKSOCDKXCSEB-UHFFFAOYSA-N
XLogP2.89
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 4-[[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-(2-phenoxyethyl)piperazin-1-yl]acetamide
CID 9259822
ethyl 4-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]piperazine-1-carboxylate
CID 8932058
N-(4-ethoxyphenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]acetamide
CID 9259318
N-[(2R)-3-methylbutan-2-yl]-2-[4-(2-phenoxyethyl)piperazin-1-yl]acetamide
CID 30986083
2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(phenylcarbamoyl)acetamide
CID 55410705
propan-2-yl 4-[[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]amino]benzoate
CID 16599192
ethane;N-methyl-2-[4-(2-phenoxyethyl)piperazin-1-yl]acetamide
CID 142596800
2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 9259187
2-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-N-phenylacetamide
CID 36947804
2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 9259876
2-morpholin-4-yl-N-[4-[(E)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenyl]acetamide
CID 162658904
(2R)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-phenylpropanamide
CID 9259510

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]amino]benzoate (CID 9259667) is propan-2-yl 4-[[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)CN2CCN(CCOc3ccccc3)CC2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is OHOKSOCDKXCSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-19(2)31-24(29)20-8-10-21(11-9-20)25-23(28)18-27-14-12-26(13-15-27)16-17-30-22-6-4-3-5-7-22/h3-11,19H,12-18H2,1-2H3,(H,25,28).
What are the key properties of propan-2-yl 4-[[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]amino]benzoate?
propan-2-yl 4-[[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 425.53 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 9259667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).