N-[3-[(2-hydroxy-4-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide

C22H18N2O5 — CID 38496033

IUPACN-[3-[(2-hydroxy-4-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)c(O)c1
InChIInChI=1S/C22H18N2O5/c1-13-5-7-17(18(25)9-13)22(27)24-16-4-2-3-15(11-16)23-21(26)14-6-8-19-20(10-14)29-12-28-19/h2-11,25H,12H2,1H3,(H,23,26)(H,24,27)
InChIKeyYBKOLCJLUUFURV-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.93
Rot. Bonds4

About N-[3-[(2-hydroxy-4-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-[(2-hydroxy-4-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 38496033) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is N-[3-[(2-hydroxy-4-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-hydroxy-4-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID38496033
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC NameN-[3-[(2-hydroxy-4-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)c(O)c1
InChIInChI=1S/C22H18N2O5/c1-13-5-7-17(18(25)9-13)22(27)24-16-4-2-3-15(11-16)23-21(26)14-6-8-19-20(10-14)29-12-28-19/h2-11,25H,12H2,1H3,(H,23,26)(H,24,27)
InChIKeyYBKOLCJLUUFURV-UHFFFAOYSA-N
XLogP3.93
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 969062
N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 647324
N-(1,3-benzodioxol-5-yl)-2-hydroxy-5-methylbenzamide
CID 16573543
N-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylbenzamide
CID 82786917
N-[6-(3-methylanilino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113045734
1-N-(1,3-benzodioxol-5-yl)-3-N-(2,4-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109057160
5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxybenzoic acid
CID 16776296
N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 3912982
N-[3-[[(2S)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 97067674
N-[3-[[(2R)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 97067675
N-[3-(3-chlorophenyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 141145423

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-hydroxy-4-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[(2-hydroxy-4-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide (CID 38496033) is N-[3-[(2-hydroxy-4-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[(2-hydroxy-4-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[(2-hydroxy-4-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)c(O)c1.
What is the InChIKey of N-[3-[(2-hydroxy-4-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YBKOLCJLUUFURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-13-5-7-17(18(25)9-13)22(27)24-16-4-2-3-15(11-16)23-21(26)14-6-8-19-20(10-14)29-12-28-19/h2-11,25H,12H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[3-[(2-hydroxy-4-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-[(2-hydroxy-4-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 390.40 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-hydroxy-4-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 38496033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).