N-isoquinolin-6-ylbutanamide

C13H14N2O — CID 118007953

IUPACN-isoquinolin-6-ylbutanamide
SMILESCCCC(=O)Nc1ccc2cnccc2c1
InChIInChI=1S/C13H14N2O/c1-2-3-13(16)15-12-5-4-11-9-14-7-6-10(11)8-12/h4-9H,2-3H2,1H3,(H,15,16)
InChIKeyPNQBBDSGHYGQQI-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.97
Rot. Bonds3

About N-isoquinolin-6-ylbutanamide

N-isoquinolin-6-ylbutanamide (PubChem CID 118007953) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is N-isoquinolin-6-ylbutanamide.

Molecular Properties

Compound NameN-isoquinolin-6-ylbutanamide
PubChem CID118007953
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC NameN-isoquinolin-6-ylbutanamide
SMILESCCCC(=O)Nc1ccc2cnccc2c1
InChIInChI=1S/C13H14N2O/c1-2-3-13(16)15-12-5-4-11-9-14-7-6-10(11)8-12/h4-9H,2-3H2,1H3,(H,15,16)
InChIKeyPNQBBDSGHYGQQI-UHFFFAOYSA-N
XLogP2.97
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-isoquinolin-6-ylpropanamide;dihydrochloride
CID 66599624
3-amino-N-isoquinolin-6-ylpropanamide;ethane
CID 153349000
N-isoquinolin-6-yl-3-phenylpropanamide
CID 24999503
ethyl N-isoquinolin-6-ylcarbamate
CID 22674074
N-isoquinolin-6-yl-2,2-dimethylpropanamide
CID 135199975
N-isoquinolin-6-yl-2-(3-methylanilino)acetamide
CID 59857964
N-isoquinolin-6-yl-2-piperidin-1-ylacetamide
CID 134249863
[4-[2-(isoquinolin-6-ylamino)-2-oxoethyl]phenyl]methyl formate
CID 145314427
2-(3-acetylanilino)-N-isoquinolin-6-ylacetamide
CID 59857970
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
N-phenazin-2-ylbutanamide
CID 73349412
N-isoquinolin-6-yl-2-(3-propan-2-yloxyanilino)acetamide
CID 59857971

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-6-ylbutanamide?
The IUPAC name of N-isoquinolin-6-ylbutanamide (CID 118007953) is N-isoquinolin-6-ylbutanamide.
What is the SMILES notation for N-isoquinolin-6-ylbutanamide?
The canonical SMILES for N-isoquinolin-6-ylbutanamide is CCCC(=O)Nc1ccc2cnccc2c1.
What is the InChIKey of N-isoquinolin-6-ylbutanamide?
The InChIKey is PNQBBDSGHYGQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-2-3-13(16)15-12-5-4-11-9-14-7-6-10(11)8-12/h4-9H,2-3H2,1H3,(H,15,16).
What are the key properties of N-isoquinolin-6-ylbutanamide?
N-isoquinolin-6-ylbutanamide has a molecular weight of 214.27 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-6-ylbutanamide is sourced from PubChem (CID 118007953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).