N-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide

C22H20N2O3 — CID 112982312

IUPACN-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(Cc1ccccc1)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H20N2O3/c1-24(14-16-5-3-2-4-6-16)19-10-8-18(9-11-19)23-22(25)17-7-12-20-21(13-17)27-15-26-20/h2-13H,14-15H2,1H3,(H,23,25)
InChIKeyPXOJRBNCKNWTDO-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.30
Rot. Bonds5

About N-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 112982312) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is N-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID112982312
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC NameN-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(Cc1ccccc1)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H20N2O3/c1-24(14-16-5-3-2-4-6-16)19-10-8-18(9-11-19)23-22(25)17-7-12-20-21(13-17)27-15-26-20/h2-13H,14-15H2,1H3,(H,23,25)
InChIKeyPXOJRBNCKNWTDO-UHFFFAOYSA-N
XLogP4.30
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[benzyl(methyl)amino]pyridine-2-carboxamide
CID 109189319
N-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]pyrimidine-5-carboxamide
CID 109256853
N-[4-[benzyl(methyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 112982300
N-(4-phenylmethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 777218
N-(1,3-benzodioxol-5-yl)-4-[benzyl(methyl)amino]pyridine-2-carboxamide
CID 109211107
N-[4-[(N-methylanilino)methyl]phenyl]benzamide
CID 170063802
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 24699163
N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 22299162
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046758
N-[2-(N-methylanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 25395257
N-[4-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112982029

Frequently Asked Questions

What is the IUPAC name of N-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide (CID 112982312) is N-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide is CN(Cc1ccccc1)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is PXOJRBNCKNWTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-24(14-16-5-3-2-4-6-16)19-10-8-18(9-11-19)23-22(25)17-7-12-20-21(13-17)27-15-26-20/h2-13H,14-15H2,1H3,(H,23,25).
What are the key properties of N-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 360.41 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 112982312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).