2-[2-[2-[(1-phenylcyclohexyl)amino]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride

C24H29ClN2O3 — CID 142770356

IUPAC2-[2-[2-[(1-phenylcyclohexyl)amino]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CCOCCNC1(c2ccccc2)CCCCC1
InChIInChI=1S/C24H28N2O3.ClH/c27-22-20-11-5-6-12-21(20)23(28)26(22)16-18-29-17-15-25-24(13-7-2-8-14-24)19-9-3-1-4-10-19;/h1,3-6,9-12,25H,2,7-8,13-18H2;1H
InChIKeyAWKUUEUBWDOMDS-UHFFFAOYSA-N
MW428.96 g/mol
LogP4.17
Rot. Bonds8

About 2-[2-[2-[(1-phenylcyclohexyl)amino]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride

2-[2-[2-[(1-phenylcyclohexyl)amino]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride (PubChem CID 142770356) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is 2-[2-[2-[(1-phenylcyclohexyl)amino]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[2-[2-[(1-phenylcyclohexyl)amino]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride
PubChem CID142770356
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name2-[2-[2-[(1-phenylcyclohexyl)amino]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CCOCCNC1(c2ccccc2)CCCCC1
InChIInChI=1S/C24H28N2O3.ClH/c27-22-20-11-5-6-12-21(20)23(28)26(22)16-18-29-17-15-25-24(13-7-2-8-14-24)19-9-3-1-4-10-19;/h1,3-6,9-12,25H,2,7-8,13-18H2;1H
InChIKeyAWKUUEUBWDOMDS-UHFFFAOYSA-N
XLogP4.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(1-phenylcyclohexyl)amino]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[2-[2-[(1-phenylcyclohexyl)amino]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride (CID 142770356) is 2-[2-[2-[(1-phenylcyclohexyl)amino]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[2-[2-[(1-phenylcyclohexyl)amino]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[2-[2-[(1-phenylcyclohexyl)amino]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride is Cl.O=C1c2ccccc2C(=O)N1CCOCCNC1(c2ccccc2)CCCCC1.
What is the InChIKey of 2-[2-[2-[(1-phenylcyclohexyl)amino]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is AWKUUEUBWDOMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3.ClH/c27-22-20-11-5-6-12-21(20)23(28)26(22)16-18-29-17-15-25-24(13-7-2-8-14-24)19-9-3-1-4-10-19;/h1,3-6,9-12,25H,2,7-8,13-18H2;1H.
What are the key properties of 2-[2-[2-[(1-phenylcyclohexyl)amino]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride?
2-[2-[2-[(1-phenylcyclohexyl)amino]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 428.96 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(1-phenylcyclohexyl)amino]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 142770356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).