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

C17H21N3O3 — CID 15997084

IUPACN-butan-2-yl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
SMILESCCC(C)NC(=O)CNC(=O)Cn1ccc2ccccc2c1=O
InChIInChI=1S/C17H21N3O3/c1-3-12(2)19-15(21)10-18-16(22)11-20-9-8-13-6-4-5-7-14(13)17(20)23/h4-9,12H,3,10-11H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyPIHXXHJDKDSEFT-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.03
Rot. Bonds6

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

N-butan-2-yl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide (PubChem CID 15997084) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
PubChem CID15997084
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-butan-2-yl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
SMILESCCC(C)NC(=O)CNC(=O)Cn1ccc2ccccc2c1=O
InChIInChI=1S/C17H21N3O3/c1-3-12(2)19-15(21)10-18-16(22)11-20-9-8-13-6-4-5-7-14(13)17(20)23/h4-9,12H,3,10-11H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyPIHXXHJDKDSEFT-UHFFFAOYSA-N
XLogP1.03
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

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Related Compounds

N-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 15998064
ethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate
CID 46506023
3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 46506285
N-[3-(diethylamino)propyl]-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 22422688
2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-pyridin-1-ium-2-ylacetamide
CID 4164274
2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 122174616
N-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354346
N,N-diethyl-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
CID 46506298
ethyl 1-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-3-carboxylate
CID 3237335
N-[(2S)-butan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9369028
N-[(2R)-butan-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 7874878
N-[(2-methoxyphenyl)methyl]-2-(1-oxoisoquinolin-2-yl)acetamide
CID 4171042

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide?
The IUPAC name of N-butan-2-yl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide (CID 15997084) is N-butan-2-yl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide is CCC(C)NC(=O)CNC(=O)Cn1ccc2ccccc2c1=O.
What is the InChIKey of N-butan-2-yl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide?
The InChIKey is PIHXXHJDKDSEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-12(2)19-15(21)10-18-16(22)11-20-9-8-13-6-4-5-7-14(13)17(20)23/h4-9,12H,3,10-11H2,1-2H3,(H,18,22)(H,19,21).
What are the key properties of N-butan-2-yl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide?
N-butan-2-yl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide has a molecular weight of 315.37 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide is sourced from PubChem (CID 15997084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).