2-[4-[(4-aminocyclohexyl)methylamino]-2-methylphenyl]-5-chloroisoindole-1,3-dione

C22H24ClN3O2 — CID 59549623

IUPAC2-[4-[(4-aminocyclohexyl)methylamino]-2-methylphenyl]-5-chloroisoindole-1,3-dione
SMILESCc1cc(NCC2CCC(N)CC2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C22H24ClN3O2/c1-13-10-17(25-12-14-2-5-16(24)6-3-14)7-9-20(13)26-21(27)18-8-4-15(23)11-19(18)22(26)28/h4,7-11,14,16,25H,2-3,5-6,12,24H2,1H3
InChIKeyMEOKIEGTMWUWTL-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.38
Rot. Bonds4

About 2-[4-[(4-aminocyclohexyl)methylamino]-2-methylphenyl]-5-chloroisoindole-1,3-dione

2-[4-[(4-aminocyclohexyl)methylamino]-2-methylphenyl]-5-chloroisoindole-1,3-dione (PubChem CID 59549623) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 2-[4-[(4-aminocyclohexyl)methylamino]-2-methylphenyl]-5-chloroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(4-aminocyclohexyl)methylamino]-2-methylphenyl]-5-chloroisoindole-1,3-dione
PubChem CID59549623
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name2-[4-[(4-aminocyclohexyl)methylamino]-2-methylphenyl]-5-chloroisoindole-1,3-dione
SMILESCc1cc(NCC2CCC(N)CC2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C22H24ClN3O2/c1-13-10-17(25-12-14-2-5-16(24)6-3-14)7-9-20(13)26-21(27)18-8-4-15(23)11-19(18)22(26)28/h4,7-11,14,16,25H,2-3,5-6,12,24H2,1H3
InChIKeyMEOKIEGTMWUWTL-UHFFFAOYSA-N
XLogP4.38
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[(4-aminocyclohexyl)methylamino]-2-methylphenyl]-5-chloroisoindole-1,3-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-aminocyclohexyl)methylamino]-2-methylphenyl]-5-chloroisoindole-1,3-dione?
The IUPAC name of 2-[4-[(4-aminocyclohexyl)methylamino]-2-methylphenyl]-5-chloroisoindole-1,3-dione (CID 59549623) is 2-[4-[(4-aminocyclohexyl)methylamino]-2-methylphenyl]-5-chloroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(4-aminocyclohexyl)methylamino]-2-methylphenyl]-5-chloroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[(4-aminocyclohexyl)methylamino]-2-methylphenyl]-5-chloroisoindole-1,3-dione is Cc1cc(NCC2CCC(N)CC2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O.
What is the InChIKey of 2-[4-[(4-aminocyclohexyl)methylamino]-2-methylphenyl]-5-chloroisoindole-1,3-dione?
The InChIKey is MEOKIEGTMWUWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-13-10-17(25-12-14-2-5-16(24)6-3-14)7-9-20(13)26-21(27)18-8-4-15(23)11-19(18)22(26)28/h4,7-11,14,16,25H,2-3,5-6,12,24H2,1H3.
What are the key properties of 2-[4-[(4-aminocyclohexyl)methylamino]-2-methylphenyl]-5-chloroisoindole-1,3-dione?
2-[4-[(4-aminocyclohexyl)methylamino]-2-methylphenyl]-5-chloroisoindole-1,3-dione has a molecular weight of 397.91 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-aminocyclohexyl)methylamino]-2-methylphenyl]-5-chloroisoindole-1,3-dione is sourced from PubChem (CID 59549623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).