methyl 2-(N-acetyl-4-piperazin-1-ylanilino)acetate

C15H21N3O3 — CID 19602904

IUPACmethyl 2-(N-acetyl-4-piperazin-1-ylanilino)acetate
SMILESCOC(=O)CN(C(C)=O)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C15H21N3O3/c1-12(19)18(11-15(20)21-2)14-5-3-13(4-6-14)17-9-7-16-8-10-17/h3-6,16H,7-11H2,1-2H3
InChIKeyQOPZXRPAEDYMPR-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.62
Rot. Bonds4

About methyl 2-(N-acetyl-4-piperazin-1-ylanilino)acetate

methyl 2-(N-acetyl-4-piperazin-1-ylanilino)acetate (PubChem CID 19602904) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 2-(N-acetyl-4-piperazin-1-ylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-acetyl-4-piperazin-1-ylanilino)acetate
PubChem CID19602904
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Namemethyl 2-(N-acetyl-4-piperazin-1-ylanilino)acetate
SMILESCOC(=O)CN(C(C)=O)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C15H21N3O3/c1-12(19)18(11-15(20)21-2)14-5-3-13(4-6-14)17-9-7-16-8-10-17/h3-6,16H,7-11H2,1-2H3
InChIKeyQOPZXRPAEDYMPR-UHFFFAOYSA-N
XLogP0.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 113176972
2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-ethyl-N-phenylacetamide
CID 113177031
N-(4-acetamidophenyl)-2-(N-acetyl-4-pyrrolidin-1-ylanilino)acetamide
CID 113177065
methyl 2-(N-acetyl-4-acetyloxyanilino)acetate
CID 22630317
tert-butyl 4-[2-[4-[4-[acetyl-(2-methoxy-2-oxoethyl)amino]phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602801
3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid
CID 82320452
methyl 4-(4-piperazin-1-ylphenoxy)butanoate
CID 115410755
2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-phenylacetamide
CID 113177016
2-(N,4-diacetylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 113175689
2-(N-acetyl-4-piperidin-1-ylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 113177176
N,N-dimethyl-4-piperazin-1-ylaniline
CID 4738754
1-(4-methoxyphenyl)piperazine;1-piperazin-1-ylethanone
CID 173297247

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-acetyl-4-piperazin-1-ylanilino)acetate?
The IUPAC name of methyl 2-(N-acetyl-4-piperazin-1-ylanilino)acetate (CID 19602904) is methyl 2-(N-acetyl-4-piperazin-1-ylanilino)acetate.
What is the SMILES notation for methyl 2-(N-acetyl-4-piperazin-1-ylanilino)acetate?
The canonical SMILES for methyl 2-(N-acetyl-4-piperazin-1-ylanilino)acetate is COC(=O)CN(C(C)=O)c1ccc(N2CCNCC2)cc1.
What is the InChIKey of methyl 2-(N-acetyl-4-piperazin-1-ylanilino)acetate?
The InChIKey is QOPZXRPAEDYMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-12(19)18(11-15(20)21-2)14-5-3-13(4-6-14)17-9-7-16-8-10-17/h3-6,16H,7-11H2,1-2H3.
What are the key properties of methyl 2-(N-acetyl-4-piperazin-1-ylanilino)acetate?
methyl 2-(N-acetyl-4-piperazin-1-ylanilino)acetate has a molecular weight of 291.35 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-acetyl-4-piperazin-1-ylanilino)acetate is sourced from PubChem (CID 19602904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).