4-(3-aminoisoquinolin-6-yl)-N-(2-methoxyethyl)-N-propylbenzamide

C22H25N3O2 — CID 122571730

IUPAC4-(3-aminoisoquinolin-6-yl)-N-(2-methoxyethyl)-N-propylbenzamide
SMILESCCCN(CCOC)C(=O)c1ccc(-c2ccc3cnc(N)cc3c2)cc1
InChIInChI=1S/C22H25N3O2/c1-3-10-25(11-12-27-2)22(26)17-6-4-16(5-7-17)18-8-9-19-15-24-21(23)14-20(19)13-18/h4-9,13-15H,3,10-12H2,1-2H3,(H2,23,24)
InChIKeyVHQQMJOMEGBGBB-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.98
Rot. Bonds7

About 4-(3-aminoisoquinolin-6-yl)-N-(2-methoxyethyl)-N-propylbenzamide

4-(3-aminoisoquinolin-6-yl)-N-(2-methoxyethyl)-N-propylbenzamide (PubChem CID 122571730) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-(3-aminoisoquinolin-6-yl)-N-(2-methoxyethyl)-N-propylbenzamide.

Molecular Properties

Compound Name4-(3-aminoisoquinolin-6-yl)-N-(2-methoxyethyl)-N-propylbenzamide
PubChem CID122571730
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name4-(3-aminoisoquinolin-6-yl)-N-(2-methoxyethyl)-N-propylbenzamide
SMILESCCCN(CCOC)C(=O)c1ccc(-c2ccc3cnc(N)cc3c2)cc1
InChIInChI=1S/C22H25N3O2/c1-3-10-25(11-12-27-2)22(26)17-6-4-16(5-7-17)18-8-9-19-15-24-21(23)14-20(19)13-18/h4-9,13-15H,3,10-12H2,1-2H3,(H2,23,24)
InChIKeyVHQQMJOMEGBGBB-UHFFFAOYSA-N
XLogP3.98
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoisoquinolin-6-yl)-N-(2-methoxyethyl)-N-propylbenzamide?
The IUPAC name of 4-(3-aminoisoquinolin-6-yl)-N-(2-methoxyethyl)-N-propylbenzamide (CID 122571730) is 4-(3-aminoisoquinolin-6-yl)-N-(2-methoxyethyl)-N-propylbenzamide.
What is the SMILES notation for 4-(3-aminoisoquinolin-6-yl)-N-(2-methoxyethyl)-N-propylbenzamide?
The canonical SMILES for 4-(3-aminoisoquinolin-6-yl)-N-(2-methoxyethyl)-N-propylbenzamide is CCCN(CCOC)C(=O)c1ccc(-c2ccc3cnc(N)cc3c2)cc1.
What is the InChIKey of 4-(3-aminoisoquinolin-6-yl)-N-(2-methoxyethyl)-N-propylbenzamide?
The InChIKey is VHQQMJOMEGBGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-3-10-25(11-12-27-2)22(26)17-6-4-16(5-7-17)18-8-9-19-15-24-21(23)14-20(19)13-18/h4-9,13-15H,3,10-12H2,1-2H3,(H2,23,24).
What are the key properties of 4-(3-aminoisoquinolin-6-yl)-N-(2-methoxyethyl)-N-propylbenzamide?
4-(3-aminoisoquinolin-6-yl)-N-(2-methoxyethyl)-N-propylbenzamide has a molecular weight of 363.46 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoisoquinolin-6-yl)-N-(2-methoxyethyl)-N-propylbenzamide is sourced from PubChem (CID 122571730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).