2-[3-[4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbonyl]phenyl]isoindole-1,3-dione

C26H21Cl2N3O3 — CID 19295249

IUPAC2-[3-[4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
SMILESO=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C26H21Cl2N3O3/c27-19-9-8-18(23(28)15-19)16-29-10-12-30(13-11-29)24(32)17-4-3-5-20(14-17)31-25(33)21-6-1-2-7-22(21)26(31)34/h1-9,14-15H,10-13,16H2
InChIKeyOHDSOKPBNNKBBL-UHFFFAOYSA-N
MW494.38 g/mol
LogP4.75
Rot. Bonds4

About 2-[3-[4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbonyl]phenyl]isoindole-1,3-dione

2-[3-[4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbonyl]phenyl]isoindole-1,3-dione (PubChem CID 19295249) has the molecular formula C26H21Cl2N3O3 and a molecular weight of 494.38 g/mol. Its IUPAC name is 2-[3-[4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbonyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
PubChem CID19295249
Molecular FormulaC26H21Cl2N3O3
Molecular Weight494.38 g/mol
Exact Mass493.10
IUPAC Name2-[3-[4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
SMILESO=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C26H21Cl2N3O3/c27-19-9-8-18(23(28)15-19)16-29-10-12-30(13-11-29)24(32)17-4-3-5-20(14-17)31-25(33)21-6-1-2-7-22(21)26(31)34/h1-9,14-15H,10-13,16H2
InChIKeyOHDSOKPBNNKBBL-UHFFFAOYSA-N
XLogP4.75
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 19293071
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 19345280
2-[3-(4-methylpiperidine-1-carbonyl)phenyl]isoindole-1,3-dione
CID 4266311
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone
CID 19295261
(4-chlorophenyl)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294991
[3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19296973
(4-benzylpiperazin-1-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 17462290
[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19296952
(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 19291042
[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327369

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbonyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbonyl]phenyl]isoindole-1,3-dione (CID 19295249) is 2-[3-[4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbonyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbonyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbonyl]phenyl]isoindole-1,3-dione is O=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 2-[3-[4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbonyl]phenyl]isoindole-1,3-dione?
The InChIKey is OHDSOKPBNNKBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O3/c27-19-9-8-18(23(28)15-19)16-29-10-12-30(13-11-29)24(32)17-4-3-5-20(14-17)31-25(33)21-6-1-2-7-22(21)26(31)34/h1-9,14-15H,10-13,16H2.
What are the key properties of 2-[3-[4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbonyl]phenyl]isoindole-1,3-dione?
2-[3-[4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbonyl]phenyl]isoindole-1,3-dione has a molecular weight of 494.38 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbonyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 19295249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).