2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide

C24H29N3O2 — CID 60566558

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NCCCCN(C)c1ccccc1
InChIInChI=1S/C24H29N3O2/c1-19(28)27-17-14-20-10-6-7-13-22(20)23(27)18-24(29)25-15-8-9-16-26(2)21-11-4-3-5-12-21/h3-7,10-14,17,23H,8-9,15-16,18H2,1-2H3,(H,25,29)
InChIKeyMYHMXOJPOFRISK-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.98
Rot. Bonds8

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide (PubChem CID 60566558) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide
PubChem CID60566558
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NCCCCN(C)c1ccccc1
InChIInChI=1S/C24H29N3O2/c1-19(28)27-17-14-20-10-6-7-13-22(20)23(27)18-24(29)25-15-8-9-16-26(2)21-11-4-3-5-12-21/h3-7,10-14,17,23H,8-9,15-16,18H2,1-2H3,(H,25,29)
InChIKeyMYHMXOJPOFRISK-UHFFFAOYSA-N
XLogP3.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide (CID 60566558) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide is CC(=O)N1C=Cc2ccccc2C1CC(=O)NCCCCN(C)c1ccccc1.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide?
The InChIKey is MYHMXOJPOFRISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-19(28)27-17-14-20-10-6-7-13-22(20)23(27)18-24(29)25-15-8-9-16-26(2)21-11-4-3-5-12-21/h3-7,10-14,17,23H,8-9,15-16,18H2,1-2H3,(H,25,29).
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide has a molecular weight of 391.52 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide is sourced from PubChem (CID 60566558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).