(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

C20H22N2O3 — CID 95325980

IUPAC(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)[C@@H]1Cc2ccccc2C(=O)O1
InChIInChI=1S/C20H22N2O3/c1-21(2)16-10-8-14(9-11-16)13-22(3)19(23)18-12-15-6-4-5-7-17(15)20(24)25-18/h4-11,18H,12-13H2,1-3H3/t18-/m0/s1
InChIKeyLAZJKXVWAMOONV-SFHVURJKSA-N
MW338.41 g/mol
LogP2.49
Rot. Bonds4

About (3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 95325980) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID95325980
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)[C@@H]1Cc2ccccc2C(=O)O1
InChIInChI=1S/C20H22N2O3/c1-21(2)16-10-8-14(9-11-16)13-22(3)19(23)18-12-15-6-4-5-7-17(15)20(24)25-18/h4-11,18H,12-13H2,1-3H3/t18-/m0/s1
InChIKeyLAZJKXVWAMOONV-SFHVURJKSA-N
XLogP2.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51175347
N-methyl-1-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisochromene-3-carboxamide
CID 43057959
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51175223
(3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 94182249
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43020017
N-[(2-hydroxyphenyl)methyl]-1-oxo-N-propyl-3,4-dihydroisochromene-3-carboxamide
CID 51132662
N-methyl-1-oxo-N-(1-phenylethyl)-3,4-dihydroisochromene-3-carboxamide
CID 51188217
N-ethyl-N-naphthalen-1-yl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 55614745
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43025076
N-butyl-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110698834
phenyl N-[[4-(dimethylamino)phenyl]methyl]-N-methylcarbamate
CID 60655551
(3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2715568

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 95325980) is (3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide is CN(Cc1ccc(N(C)C)cc1)C(=O)[C@@H]1Cc2ccccc2C(=O)O1.
What is the InChIKey of (3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is LAZJKXVWAMOONV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-21(2)16-10-8-14(9-11-16)13-22(3)19(23)18-12-15-6-4-5-7-17(15)20(24)25-18/h4-11,18H,12-13H2,1-3H3/t18-/m0/s1.
What are the key properties of (3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 95325980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).