N-(4-morpholin-4-ylphenyl)-1,3-benzodioxole-5-carboxamide

C18H18N2O4 — CID 784456

IUPACN-(4-morpholin-4-ylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O4/c21-18(13-1-6-16-17(11-13)24-12-23-16)19-14-2-4-15(5-3-14)20-7-9-22-10-8-20/h1-6,11H,7-10,12H2,(H,19,21)
InChIKeyVLUGKIVWCFYLBR-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.50
Rot. Bonds3

About N-(4-morpholin-4-ylphenyl)-1,3-benzodioxole-5-carboxamide

N-(4-morpholin-4-ylphenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 784456) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID784456
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-(4-morpholin-4-ylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O4/c21-18(13-1-6-16-17(11-13)24-12-23-16)19-14-2-4-15(5-3-14)20-7-9-22-10-8-20/h1-6,11H,7-10,12H2,(H,19,21)
InChIKeyVLUGKIVWCFYLBR-UHFFFAOYSA-N
XLogP2.50
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
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

1-(4-(4-(Benzo[d][1,3]dioxole-5-carbonyl)piperazin-1-yl)phenyl)ethanone
CID 1245700
N-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 321423
N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide
CID 11690271
1,3-benzodioxol-5-yl(2,3-dihydro-1H-indol-1-yl)methanone
CID 669591
N-(2-carbamoylphenyl)-1,3-benzodioxole-5-carboxamide
CID 803518
N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 844944
N-[2-(tert-butylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 847830
N-(2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 669590
N-(1,3-benzodioxol-5-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide
CID 2214195
Benzo[1,3]dioxol-5-yl-[4-(4-fluoro-phenyl)-piperazin-1-yl]-methanone
CID 647876
Methylenedioxybenzoyl ethyl PABA
CID 785868
4'-Dimethylamino-3,4,5-trimethoxy benzanilide
CID 43380

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-1,3-benzodioxole-5-carboxamide (CID 784456) is N-(4-morpholin-4-ylphenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is VLUGKIVWCFYLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-18(13-1-6-16-17(11-13)24-12-23-16)19-14-2-4-15(5-3-14)20-7-9-22-10-8-20/h1-6,11H,7-10,12H2,(H,19,21).
What are the key properties of N-(4-morpholin-4-ylphenyl)-1,3-benzodioxole-5-carboxamide?
N-(4-morpholin-4-ylphenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 326.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 784456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).