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

C22H20N2O3 — CID 112982174

IUPACN-[4-[(4-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(CNc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C22H20N2O3/c1-15-2-4-16(5-3-15)13-23-18-7-9-19(10-8-18)24-22(25)17-6-11-20-21(12-17)27-14-26-20/h2-12,23H,13-14H2,1H3,(H,24,25)
InChIKeyIKBLXYWSLLWARC-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.59
Rot. Bonds5

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

N-[4-[(4-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 112982174) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is N-[4-[(4-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID112982174
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC NameN-[4-[(4-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(CNc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C22H20N2O3/c1-15-2-4-16(5-3-15)13-23-18-7-9-19(10-8-18)24-22(25)17-6-11-20-21(12-17)27-14-26-20/h2-12,23H,13-14H2,1H3,(H,24,25)
InChIKeyIKBLXYWSLLWARC-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-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112982029
N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 22299162
N-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylamino]pyridine-2-carboxamide
CID 109188826
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-[4-(furan-2-ylmethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112981821
N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256322
N-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]pyridine-3-carboxamide
CID 112982804
N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304554
N-[4-(2H-tetrazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 110743272
N-[2-[(4-acetamidophenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18154162
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[(4-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide (CID 112982174) is N-[4-[(4-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[(4-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[(4-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(CNc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)cc1.
What is the InChIKey of N-[4-[(4-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is IKBLXYWSLLWARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-15-2-4-16(5-3-15)13-23-18-7-9-19(10-8-18)24-22(25)17-6-11-20-21(12-17)27-14-26-20/h2-12,23H,13-14H2,1H3,(H,24,25).
What are the key properties of N-[4-[(4-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[(4-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-[(4-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 112982174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).