N-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide

C17H21N3O3 — CID 15998064

IUPACN-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
SMILESCCCCNC(=O)CNC(=O)Cn1ccc2ccccc2c1=O
InChIInChI=1S/C17H21N3O3/c1-2-3-9-18-15(21)11-19-16(22)12-20-10-8-13-6-4-5-7-14(13)17(20)23/h4-8,10H,2-3,9,11-12H2,1H3,(H,18,21)(H,19,22)
InChIKeyDKIQNMXNHGXJPV-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.03
Rot. Bonds7

About N-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide

N-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide (PubChem CID 15998064) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
PubChem CID15998064
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
SMILESCCCCNC(=O)CNC(=O)Cn1ccc2ccccc2c1=O
InChIInChI=1S/C17H21N3O3/c1-2-3-9-18-15(21)11-19-16(22)12-20-10-8-13-6-4-5-7-14(13)17(20)23/h4-8,10H,2-3,9,11-12H2,1H3,(H,18,21)(H,19,22)
InChIKeyDKIQNMXNHGXJPV-UHFFFAOYSA-N
XLogP1.03
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(diethylamino)propyl]-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 22422688
2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 122174616
N-butan-2-yl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 15997084
N,N-diethyl-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
CID 46506298
3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 46506285
N-butyl-2-(7-ethylindol-1-yl)acetamide
CID 116618934
2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-pyridin-1-ium-2-ylacetamide
CID 4164274
N-butyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 2286297
ethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate
CID 46506023
2-(4-oxoquinolin-1-yl)-N-pentylacetamide
CID 47779055
N-[3-(4-methylpiperidin-1-yl)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
CID 46506302
N-[2-[benzyl(methyl)amino]ethyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
CID 3237972

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide?
The IUPAC name of N-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide (CID 15998064) is N-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide.
What is the SMILES notation for N-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide?
The canonical SMILES for N-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide is CCCCNC(=O)CNC(=O)Cn1ccc2ccccc2c1=O.
What is the InChIKey of N-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide?
The InChIKey is DKIQNMXNHGXJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-2-3-9-18-15(21)11-19-16(22)12-20-10-8-13-6-4-5-7-14(13)17(20)23/h4-8,10H,2-3,9,11-12H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide?
N-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide has a molecular weight of 315.37 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide is sourced from PubChem (CID 15998064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).