methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate

C21H26N4O3 — CID 67485395

IUPACmethyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2cccc(N3CCN(C(C)=O)CC3)c2)c(N)c1
InChIInChI=1S/C21H26N4O3/c1-15(26)24-8-10-25(11-9-24)18-5-3-4-17(14-18)23-20-7-6-16(12-19(20)22)13-21(27)28-2/h3-7,12,14,23H,8-11,13,22H2,1-2H3
InChIKeyCYBCSEPVRAJREI-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.40
Rot. Bonds5

About methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate

methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate (PubChem CID 67485395) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate
PubChem CID67485395
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Namemethyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2cccc(N3CCN(C(C)=O)CC3)c2)c(N)c1
InChIInChI=1S/C21H26N4O3/c1-15(26)24-8-10-25(11-9-24)18-5-3-4-17(14-18)23-20-7-6-16(12-19(20)22)13-21(27)28-2/h3-7,12,14,23H,8-11,13,22H2,1-2H3
InChIKeyCYBCSEPVRAJREI-UHFFFAOYSA-N
XLogP2.40
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide
CID 68953669
1-[4-[3-[2-amino-4-(trifluoromethoxy)anilino]phenyl]piperazin-1-yl]ethanone
CID 68952746
ethyl 4-[3-(4-acetylpiperazin-1-yl)anilino]-5-amino-2-fluorobenzoate
CID 20600761
2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate
CID 22330051
ethyl 4-[3-[2-amino-4-(furan-3-yl)anilino]phenyl]piperazine-1-carboxylate
CID 22330021
3-amino-4-[3-(4-benzylpiperazin-1-yl)anilino]benzoic acid
CID 150508917
3-amino-2-(2-methoxyethyl)-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoic acid
CID 54241594
N-[3-(4-acetylpiperazin-1-yl)phenyl]propane-1-sulfonamide
CID 110368214
1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-benzylurea
CID 110368197
N-[3-(4-acetylpiperazin-1-yl)phenyl]-3-(3-methoxyphenyl)propanamide
CID 110368212
1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 141466474
2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-3H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate
CID 90732041

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate?
The IUPAC name of methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate (CID 67485395) is methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate.
What is the SMILES notation for methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate?
The canonical SMILES for methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate is COC(=O)Cc1ccc(Nc2cccc(N3CCN(C(C)=O)CC3)c2)c(N)c1.
What is the InChIKey of methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate?
The InChIKey is CYBCSEPVRAJREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-15(26)24-8-10-25(11-9-24)18-5-3-4-17(14-18)23-20-7-6-16(12-19(20)22)13-21(27)28-2/h3-7,12,14,23H,8-11,13,22H2,1-2H3.
What are the key properties of methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate?
methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate has a molecular weight of 382.46 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate is sourced from PubChem (CID 67485395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).