N-[4-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide

C22H20N2O3 — CID 112982029

IUPACN-[4-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccccc1CNc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H20N2O3/c1-15-4-2-3-5-17(15)13-23-18-7-9-19(10-8-18)24-22(25)16-6-11-20-21(12-16)27-14-26-20/h2-12,23H,13-14H2,1H3,(H,24,25)
InChIKeyQFXHNBVGIFDBKG-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.59
Rot. Bonds5

About N-[4-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 112982029) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is N-[4-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID112982029
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC NameN-[4-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccccc1CNc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H20N2O3/c1-15-4-2-3-5-17(15)13-23-18-7-9-19(10-8-18)24-22(25)16-6-11-20-21(12-16)27-14-26-20/h2-12,23H,13-14H2,1H3,(H,24,25)
InChIKeyQFXHNBVGIFDBKG-UHFFFAOYSA-N
XLogP4.59
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(4-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112982174
N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 22299162
N-[4-(furan-2-ylmethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112981821
4-fluoro-N-[4-[(2-methylphenyl)methylamino]phenyl]benzamide
CID 112982011
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255782
2-fluoro-N-[4-[(2-methylphenyl)methylamino]phenyl]benzamide
CID 112982009
N-naphthalen-2-yl-1,3-benzodioxole-5-carboxamide
CID 959403
N-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112982312
N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 110793125
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 24699163
(2R)-2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 8761063

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide (CID 112982029) is N-[4-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide is Cc1ccccc1CNc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[4-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QFXHNBVGIFDBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-15-4-2-3-5-17(15)13-23-18-7-9-19(10-8-18)24-22(25)16-6-11-20-21(12-16)27-14-26-20/h2-12,23H,13-14H2,1H3,(H,24,25).
What are the key properties of N-[4-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 360.41 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 112982029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).