2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide

C21H27N5O2 — CID 68953669

IUPAC2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(Nc2cccc(N3CCN(C(C)=O)CC3)c2)c(N)c1
InChIInChI=1S/C21H27N5O2/c1-15(27)25-8-10-26(11-9-25)18-5-3-4-17(14-18)24-20-7-6-16(12-19(20)22)13-21(28)23-2/h3-7,12,14,24H,8-11,13,22H2,1-2H3,(H,23,28)
InChIKeyAYIWPFLMDMHIEG-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.97
Rot. Bonds5

About 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide

2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide (PubChem CID 68953669) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide
PubChem CID68953669
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(Nc2cccc(N3CCN(C(C)=O)CC3)c2)c(N)c1
InChIInChI=1S/C21H27N5O2/c1-15(27)25-8-10-26(11-9-25)18-5-3-4-17(14-18)24-20-7-6-16(12-19(20)22)13-21(28)23-2/h3-7,12,14,24H,8-11,13,22H2,1-2H3,(H,23,28)
InChIKeyAYIWPFLMDMHIEG-UHFFFAOYSA-N
XLogP1.97
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate
CID 67485395
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
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
N-[3-(4-acetylpiperazin-1-yl)phenyl]propane-1-sulfonamide
CID 110368214
2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate
CID 22330051
1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-benzylurea
CID 110368197
1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 141466474
N-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 113078225
2-[[2-(4-aminophenyl)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)propanamide
CID 119872791
1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone
CID 14911026

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide?
The IUPAC name of 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide (CID 68953669) is 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide?
The canonical SMILES for 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide is CNC(=O)Cc1ccc(Nc2cccc(N3CCN(C(C)=O)CC3)c2)c(N)c1.
What is the InChIKey of 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide?
The InChIKey is AYIWPFLMDMHIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15(27)25-8-10-26(11-9-25)18-5-3-4-17(14-18)24-20-7-6-16(12-19(20)22)13-21(28)23-2/h3-7,12,14,24H,8-11,13,22H2,1-2H3,(H,23,28).
What are the key properties of 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide?
2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide has a molecular weight of 381.48 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide is sourced from PubChem (CID 68953669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).