N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C21H24N2O4 — CID 78790714

IUPACN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCOc1ccc(C(CNC(=O)C2Cc3ccccc3C(=O)O2)N(C)C)cc1
InChIInChI=1S/C21H24N2O4/c1-23(2)18(14-8-10-16(26-3)11-9-14)13-22-20(24)19-12-15-6-4-5-7-17(15)21(25)27-19/h4-11,18-19H,12-13H2,1-3H3,(H,22,24)
InChIKeyQLAXXQXMVVCJMU-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.20
Rot. Bonds6

About N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 78790714) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID78790714
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC NameN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCOc1ccc(C(CNC(=O)C2Cc3ccccc3C(=O)O2)N(C)C)cc1
InChIInChI=1S/C21H24N2O4/c1-23(2)18(14-8-10-16(26-3)11-9-14)13-22-20(24)19-12-15-6-4-5-7-17(15)21(25)27-19/h4-11,18-19H,12-13H2,1-3H3,(H,22,24)
InChIKeyQLAXXQXMVVCJMU-UHFFFAOYSA-N
XLogP2.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 78790714) is N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is COc1ccc(C(CNC(=O)C2Cc3ccccc3C(=O)O2)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is QLAXXQXMVVCJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-23(2)18(14-8-10-16(26-3)11-9-14)13-22-20(24)19-12-15-6-4-5-7-17(15)21(25)27-19/h4-11,18-19H,12-13H2,1-3H3,(H,22,24).
What are the key properties of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 368.43 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 78790714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).