N,N-bis(2-methylpropyl)-1-oxoisochromene-4-carboxamide

C18H23NO3 — CID 3073402

IUPACN,N-bis(2-methylpropyl)-1-oxoisochromene-4-carboxamide
SMILESCC(C)CN(CC(C)C)C(=O)c1coc(=O)c2ccccc12
InChIInChI=1S/C18H23NO3/c1-12(2)9-19(10-13(3)4)17(20)16-11-22-18(21)15-8-6-5-7-14(15)16/h5-8,11-13H,9-10H2,1-4H3
InChIKeyKOXNYFIUKUJGRR-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.55
Rot. Bonds5

About N,N-bis(2-methylpropyl)-1-oxoisochromene-4-carboxamide

N,N-bis(2-methylpropyl)-1-oxoisochromene-4-carboxamide (PubChem CID 3073402) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is N,N-bis(2-methylpropyl)-1-oxoisochromene-4-carboxamide.

Molecular Properties

Compound NameN,N-bis(2-methylpropyl)-1-oxoisochromene-4-carboxamide
PubChem CID3073402
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC NameN,N-bis(2-methylpropyl)-1-oxoisochromene-4-carboxamide
SMILESCC(C)CN(CC(C)C)C(=O)c1coc(=O)c2ccccc12
InChIInChI=1S/C18H23NO3/c1-12(2)9-19(10-13(3)4)17(20)16-11-22-18(21)15-8-6-5-7-14(15)16/h5-8,11-13H,9-10H2,1-4H3
InChIKeyKOXNYFIUKUJGRR-UHFFFAOYSA-N
XLogP3.55
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-bis(2-methylpropyl)-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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-methylpropyl)-1-oxoisochromene-4-carboxamide?
The IUPAC name of N,N-bis(2-methylpropyl)-1-oxoisochromene-4-carboxamide (CID 3073402) is N,N-bis(2-methylpropyl)-1-oxoisochromene-4-carboxamide.
What is the SMILES notation for N,N-bis(2-methylpropyl)-1-oxoisochromene-4-carboxamide?
The canonical SMILES for N,N-bis(2-methylpropyl)-1-oxoisochromene-4-carboxamide is CC(C)CN(CC(C)C)C(=O)c1coc(=O)c2ccccc12.
What is the InChIKey of N,N-bis(2-methylpropyl)-1-oxoisochromene-4-carboxamide?
The InChIKey is KOXNYFIUKUJGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-12(2)9-19(10-13(3)4)17(20)16-11-22-18(21)15-8-6-5-7-14(15)16/h5-8,11-13H,9-10H2,1-4H3.
What are the key properties of N,N-bis(2-methylpropyl)-1-oxoisochromene-4-carboxamide?
N,N-bis(2-methylpropyl)-1-oxoisochromene-4-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-methylpropyl)-1-oxoisochromene-4-carboxamide is sourced from PubChem (CID 3073402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).