N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide

C18H18N2O4 — CID 969062

IUPACN-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H18N2O4/c1-11(2)17(21)19-13-4-3-5-14(9-13)20-18(22)12-6-7-15-16(8-12)24-10-23-15/h3-9,11H,10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyDVVVCQJOMNJMMQ-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.26
Rot. Bonds4

About N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 969062) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID969062
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H18N2O4/c1-11(2)17(21)19-13-4-3-5-14(9-13)20-18(22)12-6-7-15-16(8-12)24-10-23-15/h3-9,11H,10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyDVVVCQJOMNJMMQ-UHFFFAOYSA-N
XLogP3.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(2-methylpropanoylamino)benzamide
CID 649011
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-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide
CID 970946
N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 647324
N-[3-(3-chlorophenyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 141145423
N-[3-[(2-hydroxy-4-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 38496033
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 55609804
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556451
N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 34979188
N-naphthalen-2-yl-1,3-benzodioxole-5-carboxamide
CID 959403

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide (CID 969062) is N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide is CC(C)C(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DVVVCQJOMNJMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11(2)17(21)19-13-4-3-5-14(9-13)20-18(22)12-6-7-15-16(8-12)24-10-23-15/h3-9,11H,10H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 326.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 969062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).