N-butyl-N-methyl-1-oxoisochromene-4-carboxamide

C15H17NO3 — CID 3240316

IUPACN-butyl-N-methyl-1-oxoisochromene-4-carboxamide
SMILESCCCCN(C)C(=O)c1coc(=O)c2ccccc12
InChIInChI=1S/C15H17NO3/c1-3-4-9-16(2)14(17)13-10-19-15(18)12-8-6-5-7-11(12)13/h5-8,10H,3-4,9H2,1-2H3
InChIKeyYTZCGABQLARSRM-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.67
Rot. Bonds4

About N-butyl-N-methyl-1-oxoisochromene-4-carboxamide

N-butyl-N-methyl-1-oxoisochromene-4-carboxamide (PubChem CID 3240316) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-butyl-N-methyl-1-oxoisochromene-4-carboxamide.

Molecular Properties

Compound NameN-butyl-N-methyl-1-oxoisochromene-4-carboxamide
PubChem CID3240316
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC NameN-butyl-N-methyl-1-oxoisochromene-4-carboxamide
SMILESCCCCN(C)C(=O)c1coc(=O)c2ccccc12
InChIInChI=1S/C15H17NO3/c1-3-4-9-16(2)14(17)13-10-19-15(18)12-8-6-5-7-11(12)13/h5-8,10H,3-4,9H2,1-2H3
InChIKeyYTZCGABQLARSRM-UHFFFAOYSA-N
XLogP2.67
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-butyl-N-methyl-1-oxoisochromene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dibutyl-1-oxo-1H-isochromene-3-carboxamide
CID 1742617
2-(1-oxoisochromen-3-yl)ethyl N,N-diethylcarbamate
CID 44142576
4-[(4-benzylpiperazin-1-yl)carbonyl]-1H-isochromen-1-one
CID 3236985
Methyl 1,2-dihydro-2-methyl-1-oxo-4-isoquinolinecarboxylate
CID 21680034
1H-2-Benzopyran-4-carboxamide, N,N-di-2-propenyl-4-oxo-
CID 3073399
1H-2-Benzopyran-4-carboxamide, N,N-dipropyl-1-oxo-
CID 3073400
1H-2-Benzopyran-4-carboxamide, N,N-bis(1-methylethyl)-1-oxo-
CID 3073401
1H-2-Benzopyran-4-carboxamide, N,N-bis(2-methylpropyl)-1-oxo-
CID 3073402
Piperidine, 1-((1-oxo-1H-2-benzopyran-4-yl)carbonyl)-
CID 10015322
Morpholine, 4-((1-oxo-1H-2-benzopyran-4-yl)carbonyl)-
CID 10467730
N-[(4-fluorophenyl)methyl]-1-oxoisochromene-4-carboxamide
CID 5100944
2-methyl-3,4-dihydro-1H-isochromeno[4,3-c]pyridin-6-one
CID 54138351

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-1-oxoisochromene-4-carboxamide?
The IUPAC name of N-butyl-N-methyl-1-oxoisochromene-4-carboxamide (CID 3240316) is N-butyl-N-methyl-1-oxoisochromene-4-carboxamide.
What is the SMILES notation for N-butyl-N-methyl-1-oxoisochromene-4-carboxamide?
The canonical SMILES for N-butyl-N-methyl-1-oxoisochromene-4-carboxamide is CCCCN(C)C(=O)c1coc(=O)c2ccccc12.
What is the InChIKey of N-butyl-N-methyl-1-oxoisochromene-4-carboxamide?
The InChIKey is YTZCGABQLARSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-4-9-16(2)14(17)13-10-19-15(18)12-8-6-5-7-11(12)13/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of N-butyl-N-methyl-1-oxoisochromene-4-carboxamide?
N-butyl-N-methyl-1-oxoisochromene-4-carboxamide has a molecular weight of 259.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-1-oxoisochromene-4-carboxamide is sourced from PubChem (CID 3240316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).