5-chloro-N-[2-(diethylamino)ethyl]-2-ethyl-3-phenylisoindole-1-carboxamide

C23H28ClN3O — CID 54497345

IUPAC5-chloro-N-[2-(diethylamino)ethyl]-2-ethyl-3-phenylisoindole-1-carboxamide
SMILESCCN(CC)CCNC(=O)c1c2ccc(Cl)cc2c(-c2ccccc2)n1CC
InChIInChI=1S/C23H28ClN3O/c1-4-26(5-2)15-14-25-23(28)22-19-13-12-18(24)16-20(19)21(27(22)6-3)17-10-8-7-9-11-17/h7-13,16H,4-6,14-15H2,1-3H3,(H,25,28)
InChIKeyYAAXNCIROFXEFR-UHFFFAOYSA-N
MW397.95 g/mol
LogP5.05
Rot. Bonds8

About 5-chloro-N-[2-(diethylamino)ethyl]-2-ethyl-3-phenylisoindole-1-carboxamide

5-chloro-N-[2-(diethylamino)ethyl]-2-ethyl-3-phenylisoindole-1-carboxamide (PubChem CID 54497345) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 5-chloro-N-[2-(diethylamino)ethyl]-2-ethyl-3-phenylisoindole-1-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(diethylamino)ethyl]-2-ethyl-3-phenylisoindole-1-carboxamide
PubChem CID54497345
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name5-chloro-N-[2-(diethylamino)ethyl]-2-ethyl-3-phenylisoindole-1-carboxamide
SMILESCCN(CC)CCNC(=O)c1c2ccc(Cl)cc2c(-c2ccccc2)n1CC
InChIInChI=1S/C23H28ClN3O/c1-4-26(5-2)15-14-25-23(28)22-19-13-12-18(24)16-20(19)21(27(22)6-3)17-10-8-7-9-11-17/h7-13,16H,4-6,14-15H2,1-3H3,(H,25,28)
InChIKeyYAAXNCIROFXEFR-UHFFFAOYSA-N
XLogP5.05
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(diethylamino)ethyl]-2-ethyl-3-phenylisoindole-1-carboxamide?
The IUPAC name of 5-chloro-N-[2-(diethylamino)ethyl]-2-ethyl-3-phenylisoindole-1-carboxamide (CID 54497345) is 5-chloro-N-[2-(diethylamino)ethyl]-2-ethyl-3-phenylisoindole-1-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(diethylamino)ethyl]-2-ethyl-3-phenylisoindole-1-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(diethylamino)ethyl]-2-ethyl-3-phenylisoindole-1-carboxamide is CCN(CC)CCNC(=O)c1c2ccc(Cl)cc2c(-c2ccccc2)n1CC.
What is the InChIKey of 5-chloro-N-[2-(diethylamino)ethyl]-2-ethyl-3-phenylisoindole-1-carboxamide?
The InChIKey is YAAXNCIROFXEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O/c1-4-26(5-2)15-14-25-23(28)22-19-13-12-18(24)16-20(19)21(27(22)6-3)17-10-8-7-9-11-17/h7-13,16H,4-6,14-15H2,1-3H3,(H,25,28).
What are the key properties of 5-chloro-N-[2-(diethylamino)ethyl]-2-ethyl-3-phenylisoindole-1-carboxamide?
5-chloro-N-[2-(diethylamino)ethyl]-2-ethyl-3-phenylisoindole-1-carboxamide has a molecular weight of 397.95 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(diethylamino)ethyl]-2-ethyl-3-phenylisoindole-1-carboxamide is sourced from PubChem (CID 54497345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).