acetic acid;2-[4-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione

C24H29ClN4O4 — CID 67833361

IUPACacetic acid;2-[4-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESCC(=O)O.Nc1cc(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)ccc1Cl
InChIInChI=1S/C22H25ClN4O2.C2H4O2/c23-19-8-7-16(15-20(19)24)26-13-11-25(12-14-26)9-3-4-10-27-21(28)17-5-1-2-6-18(17)22(27)29;1-2(3)4/h1-2,5-8,15H,3-4,9-14,24H2;1H3,(H,3,4)
InChIKeyVBJWHUUCLITGEV-UHFFFAOYSA-N
MW472.97 g/mol
LogP3.21
Rot. Bonds6

About acetic acid;2-[4-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione

acetic acid;2-[4-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 67833361) has the molecular formula C24H29ClN4O4 and a molecular weight of 472.97 g/mol. Its IUPAC name is acetic acid;2-[4-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Nameacetic acid;2-[4-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
PubChem CID67833361
Molecular FormulaC24H29ClN4O4
Molecular Weight472.97 g/mol
Exact Mass472.19
IUPAC Nameacetic acid;2-[4-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESCC(=O)O.Nc1cc(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)ccc1Cl
InChIInChI=1S/C22H25ClN4O2.C2H4O2/c23-19-8-7-16(15-20(19)24)26-13-11-25(12-14-26)9-3-4-10-27-21(28)17-5-1-2-6-18(17)22(27)29;1-2(3)4/h1-2,5-8,15H,3-4,9-14,24H2;1H3,(H,3,4)
InChIKeyVBJWHUUCLITGEV-UHFFFAOYSA-N
XLogP3.21
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 146444216
2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione
CID 164621183
2-[6-[4-(2-chlorophenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione;hydrobromide
CID 24839637
2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione
CID 29230770
1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 67835959
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088495
2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
CID 12965902
2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone
CID 162054424
6-methyl-4-(4-phenylpiperazin-1-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 10098747
2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione
CID 127053246
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088491
4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54379569

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[4-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of acetic acid;2-[4-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione (CID 67833361) is acetic acid;2-[4-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for acetic acid;2-[4-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for acetic acid;2-[4-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione is CC(=O)O.Nc1cc(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)ccc1Cl.
What is the InChIKey of acetic acid;2-[4-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is VBJWHUUCLITGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2.C2H4O2/c23-19-8-7-16(15-20(19)24)26-13-11-25(12-14-26)9-3-4-10-27-21(28)17-5-1-2-6-18(17)22(27)29;1-2(3)4/h1-2,5-8,15H,3-4,9-14,24H2;1H3,(H,3,4).
What are the key properties of acetic acid;2-[4-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
acetic acid;2-[4-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 472.97 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[4-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 67833361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).