2-(ethylamino)-N-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]acetamide

C19H21N3O2 — CID 3041426

IUPAC2-(ethylamino)-N-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]acetamide
SMILESCCNCC(=O)Nc1ccc(C2NC(=O)Cc3ccccc32)cc1
InChIInChI=1S/C19H21N3O2/c1-2-20-12-18(24)21-15-9-7-13(8-10-15)19-16-6-4-3-5-14(16)11-17(23)22-19/h3-10,19-20H,2,11-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyAQFAQLIHVNBKGT-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.00
Rot. Bonds5

About 2-(ethylamino)-N-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]acetamide

2-(ethylamino)-N-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]acetamide (PubChem CID 3041426) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-(ethylamino)-N-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(ethylamino)-N-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]acetamide
PubChem CID3041426
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name2-(ethylamino)-N-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]acetamide
SMILESCCNCC(=O)Nc1ccc(C2NC(=O)Cc3ccccc32)cc1
InChIInChI=1S/C19H21N3O2/c1-2-20-12-18(24)21-15-9-7-13(8-10-15)19-16-6-4-3-5-14(16)11-17(23)22-19/h3-10,19-20H,2,11-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyAQFAQLIHVNBKGT-UHFFFAOYSA-N
XLogP2.00
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-N-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(ethylamino)-N-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]acetamide (CID 3041426) is 2-(ethylamino)-N-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(ethylamino)-N-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(ethylamino)-N-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]acetamide is CCNCC(=O)Nc1ccc(C2NC(=O)Cc3ccccc32)cc1.
What is the InChIKey of 2-(ethylamino)-N-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]acetamide?
The InChIKey is AQFAQLIHVNBKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-2-20-12-18(24)21-15-9-7-13(8-10-15)19-16-6-4-3-5-14(16)11-17(23)22-19/h3-10,19-20H,2,11-12H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 2-(ethylamino)-N-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]acetamide?
2-(ethylamino)-N-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]acetamide has a molecular weight of 323.40 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-N-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]acetamide is sourced from PubChem (CID 3041426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).