N-butyl-3-oxo-2-propyl-1H-isoindole-4-carboxamide

C16H22N2O2 — CID 20855915

IUPACN-butyl-3-oxo-2-propyl-1H-isoindole-4-carboxamide
SMILESCCCCNC(=O)c1cccc2c1C(=O)N(CCC)C2
InChIInChI=1S/C16H22N2O2/c1-3-5-9-17-15(19)13-8-6-7-12-11-18(10-4-2)16(20)14(12)13/h6-8H,3-5,9-11H2,1-2H3,(H,17,19)
InChIKeyABDSHPWEEGDBKS-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.58
Rot. Bonds6

About N-butyl-3-oxo-2-propyl-1H-isoindole-4-carboxamide

N-butyl-3-oxo-2-propyl-1H-isoindole-4-carboxamide (PubChem CID 20855915) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is N-butyl-3-oxo-2-propyl-1H-isoindole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-3-oxo-2-propyl-1H-isoindole-4-carboxamide
PubChem CID20855915
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC NameN-butyl-3-oxo-2-propyl-1H-isoindole-4-carboxamide
SMILESCCCCNC(=O)c1cccc2c1C(=O)N(CCC)C2
InChIInChI=1S/C16H22N2O2/c1-3-5-9-17-15(19)13-8-6-7-12-11-18(10-4-2)16(20)14(12)13/h6-8H,3-5,9-11H2,1-2H3,(H,17,19)
InChIKeyABDSHPWEEGDBKS-UHFFFAOYSA-N
XLogP2.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-difluorophenyl)-3-oxo-2-propyl-1H-isoindole-4-carboxamide
CID 46253865
2-(2-methoxyethyl)-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide
CID 5308909
N-(3,4-dimethylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide
CID 3238535
2-ethyl-N-(3-fluoro-4-methylphenyl)-3-oxo-1H-isoindole-4-carboxamide
CID 46261895
7-nitro-2-pentyl-3H-isoindol-1-one
CID 143586862
N-[3-(1H-benzimidazol-2-yl)phenyl]-2-butyl-3-oxo-1H-isoindole-4-carboxamide
CID 71677752
N-butyl-1,2,3,4-tetrahydroquinoline-8-carboxamide
CID 62213109
2-ethyl-N-(3-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxamide
CID 46261885
(2S)-N-butyl-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878679
N-butyl-2-hydroxy-3-phenylbenzamide
CID 8579
2,3-difluoro-N-pentylbenzamide
CID 62649821
3-bromo-N-butyl-2-fluorobenzamide
CID 106544046

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-oxo-2-propyl-1H-isoindole-4-carboxamide?
The IUPAC name of N-butyl-3-oxo-2-propyl-1H-isoindole-4-carboxamide (CID 20855915) is N-butyl-3-oxo-2-propyl-1H-isoindole-4-carboxamide.
What is the SMILES notation for N-butyl-3-oxo-2-propyl-1H-isoindole-4-carboxamide?
The canonical SMILES for N-butyl-3-oxo-2-propyl-1H-isoindole-4-carboxamide is CCCCNC(=O)c1cccc2c1C(=O)N(CCC)C2.
What is the InChIKey of N-butyl-3-oxo-2-propyl-1H-isoindole-4-carboxamide?
The InChIKey is ABDSHPWEEGDBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-5-9-17-15(19)13-8-6-7-12-11-18(10-4-2)16(20)14(12)13/h6-8H,3-5,9-11H2,1-2H3,(H,17,19).
What are the key properties of N-butyl-3-oxo-2-propyl-1H-isoindole-4-carboxamide?
N-butyl-3-oxo-2-propyl-1H-isoindole-4-carboxamide has a molecular weight of 274.36 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-oxo-2-propyl-1H-isoindole-4-carboxamide is sourced from PubChem (CID 20855915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).