N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide

C30H27N3O4 — CID 46057164

IUPACN-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(CN(C(=O)c2ccc3c(c2)OCO3)c2cccc(CC(=O)NCc3cccnc3)c2)cc1
InChIInChI=1S/C30H27N3O4/c1-21-7-9-22(10-8-21)19-33(30(35)25-11-12-27-28(16-25)37-20-36-27)26-6-2-4-23(14-26)15-29(34)32-18-24-5-3-13-31-17-24/h2-14,16-17H,15,18-20H2,1H3,(H,32,34)
InChIKeyAQWZIRCDHYFSIQ-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.82
Rot. Bonds8

About N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46057164) has the molecular formula C30H27N3O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46057164
Molecular FormulaC30H27N3O4
Molecular Weight493.56 g/mol
Exact Mass493.20
IUPAC NameN-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(CN(C(=O)c2ccc3c(c2)OCO3)c2cccc(CC(=O)NCc3cccnc3)c2)cc1
InChIInChI=1S/C30H27N3O4/c1-21-7-9-22(10-8-21)19-33(30(35)25-11-12-27-28(16-25)37-20-36-27)26-6-2-4-23(14-26)15-29(34)32-18-24-5-3-13-31-17-24/h2-14,16-17H,15,18-20H2,1H3,(H,32,34)
InChIKeyAQWZIRCDHYFSIQ-UHFFFAOYSA-N
XLogP4.82
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
N-benzyl-3-fluoro-N-[3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]benzamide
CID 42859312
N-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 110360634
N-benzyl-3-fluoro-N-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]benzamide
CID 46046079
2-methyl-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]benzamide
CID 46057076
N-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16820219
N-benzyl-N-[3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 46162426
N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide
CID 71957930
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 18572559
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide
CID 46056381
1-N-[(4-methylphenyl)methyl]-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109054359
N-[(5-pyridin-3-yl-3-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 131701996

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 46057164) is N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(CN(C(=O)c2ccc3c(c2)OCO3)c2cccc(CC(=O)NCc3cccnc3)c2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is AQWZIRCDHYFSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O4/c1-21-7-9-22(10-8-21)19-33(30(35)25-11-12-27-28(16-25)37-20-36-27)26-6-2-4-23(14-26)15-29(34)32-18-24-5-3-13-31-17-24/h2-14,16-17H,15,18-20H2,1H3,(H,32,34).
What are the key properties of N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46057164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).