N-[4-(dimethylamino)-3-(2-methylpropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide

C21H25N3O4 — CID 42747218

IUPACN-[4-(dimethylamino)-3-(2-methylpropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CNC(=O)c1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N(C)C
InChIInChI=1S/C21H25N3O4/c1-13(2)11-22-21(26)16-10-15(6-7-17(16)24(3)4)23-20(25)14-5-8-18-19(9-14)28-12-27-18/h5-10,13H,11-12H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyWLZOBEQQXSSQPP-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.12
Rot. Bonds6

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

N-[4-(dimethylamino)-3-(2-methylpropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42747218) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-(2-methylpropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-(2-methylpropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42747218
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-[4-(dimethylamino)-3-(2-methylpropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CNC(=O)c1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N(C)C
InChIInChI=1S/C21H25N3O4/c1-13(2)11-22-21(26)16-10-15(6-7-17(16)24(3)4)23-20(25)14-5-8-18-19(9-14)28-12-27-18/h5-10,13H,11-12H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyWLZOBEQQXSSQPP-UHFFFAOYSA-N
XLogP3.12
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 3951252
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043993
5-(cyclohexanecarbonylamino)-2-(dimethylamino)-N-(2-methylpropyl)benzamide
CID 42747203
N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1059186
5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxybenzoic acid
CID 16776296
N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide
CID 103771408
N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 969062
N-[(2R)-2-(ethylamino)propyl]-1,3-benzodioxole-5-carboxamide
CID 120651877
2-(dimethylamino)-N-(2-methylpropyl)-5-(3-phenylpropanoylamino)benzamide
CID 42747211
N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide
CID 970946
5-[(2-bromophenyl)carbamoylamino]-2-(dimethylamino)-N-(2-methylpropyl)benzamide
CID 3538460
N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 22299162

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-(2-methylpropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(dimethylamino)-3-(2-methylpropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 42747218) is N-[4-(dimethylamino)-3-(2-methylpropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-(2-methylpropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)-3-(2-methylpropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide is CC(C)CNC(=O)c1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N(C)C.
What is the InChIKey of N-[4-(dimethylamino)-3-(2-methylpropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WLZOBEQQXSSQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13(2)11-22-21(26)16-10-15(6-7-17(16)24(3)4)23-20(25)14-5-8-18-19(9-14)28-12-27-18/h5-10,13H,11-12H2,1-4H3,(H,22,26)(H,23,25).
What are the key properties of N-[4-(dimethylamino)-3-(2-methylpropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(dimethylamino)-3-(2-methylpropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-(2-methylpropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42747218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).