2-[2-[2-(benzhydrylamino)-5-chlorophenyl]ethyl]isoindole-1,3-dione

C29H23ClN2O2 — CID 71121012

IUPAC2-[2-[2-(benzhydrylamino)-5-chlorophenyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1cc(Cl)ccc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23ClN2O2/c30-23-15-16-26(31-27(20-9-3-1-4-10-20)21-11-5-2-6-12-21)22(19-23)17-18-32-28(33)24-13-7-8-14-25(24)29(32)34/h1-16,19,27,31H,17-18H2
InChIKeyKBNNLDYEADFHMG-UHFFFAOYSA-N
MW466.97 g/mol
LogP6.38
Rot. Bonds7

About 2-[2-[2-(benzhydrylamino)-5-chlorophenyl]ethyl]isoindole-1,3-dione

2-[2-[2-(benzhydrylamino)-5-chlorophenyl]ethyl]isoindole-1,3-dione (PubChem CID 71121012) has the molecular formula C29H23ClN2O2 and a molecular weight of 466.97 g/mol. Its IUPAC name is 2-[2-[2-(benzhydrylamino)-5-chlorophenyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-(benzhydrylamino)-5-chlorophenyl]ethyl]isoindole-1,3-dione
PubChem CID71121012
Molecular FormulaC29H23ClN2O2
Molecular Weight466.97 g/mol
Exact Mass466.14
IUPAC Name2-[2-[2-(benzhydrylamino)-5-chlorophenyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1cc(Cl)ccc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23ClN2O2/c30-23-15-16-26(31-27(20-9-3-1-4-10-20)21-11-5-2-6-12-21)22(19-23)17-18-32-28(33)24-13-7-8-14-25(24)29(32)34/h1-16,19,27,31H,17-18H2
InChIKeyKBNNLDYEADFHMG-UHFFFAOYSA-N
XLogP6.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,6-dichlorophenyl)ethyl]isoindole-1,3-dione
CID 126721012
N-(2-amino-4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 28867517
N-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 884604
N-(5-chloro-2-fluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2664572
1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874846
N-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2707328
1-(3-chloro-4-fluorophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108875010
N-benzhydryl-2-but-1-ynyl-4-chloroaniline
CID 141134269
1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889375
N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 2711737
N-(benzhydrylcarbamoyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 23993693
2-[(3-chloro-4-fluoroanilino)methyl]isoindole-1,3-dione
CID 692659

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(benzhydrylamino)-5-chlorophenyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[2-(benzhydrylamino)-5-chlorophenyl]ethyl]isoindole-1,3-dione (CID 71121012) is 2-[2-[2-(benzhydrylamino)-5-chlorophenyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2-(benzhydrylamino)-5-chlorophenyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[2-(benzhydrylamino)-5-chlorophenyl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1cc(Cl)ccc1NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-[2-(benzhydrylamino)-5-chlorophenyl]ethyl]isoindole-1,3-dione?
The InChIKey is KBNNLDYEADFHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O2/c30-23-15-16-26(31-27(20-9-3-1-4-10-20)21-11-5-2-6-12-21)22(19-23)17-18-32-28(33)24-13-7-8-14-25(24)29(32)34/h1-16,19,27,31H,17-18H2.
What are the key properties of 2-[2-[2-(benzhydrylamino)-5-chlorophenyl]ethyl]isoindole-1,3-dione?
2-[2-[2-(benzhydrylamino)-5-chlorophenyl]ethyl]isoindole-1,3-dione has a molecular weight of 466.97 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(benzhydrylamino)-5-chlorophenyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 71121012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).