N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide

C18H20N2O4 — CID 119618453

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide
SMILESCc1cccc(OCCCC(=O)Nc2cc3c(cc2N)OCO3)c1
InChIInChI=1S/C18H20N2O4/c1-12-4-2-5-13(8-12)22-7-3-6-18(21)20-15-10-17-16(9-14(15)19)23-11-24-17/h2,4-5,8-10H,3,6-7,11,19H2,1H3,(H,20,21)
InChIKeyIWFKHRSTPMRDDT-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.10
Rot. Bonds6

About N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide

N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide (PubChem CID 119618453) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide
PubChem CID119618453
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide
SMILESCc1cccc(OCCCC(=O)Nc2cc3c(cc2N)OCO3)c1
InChIInChI=1S/C18H20N2O4/c1-12-4-2-5-13(8-12)22-7-3-6-18(21)20-15-10-17-16(9-14(15)19)23-11-24-17/h2,4-5,8-10H,3,6-7,11,19H2,1H3,(H,20,21)
InChIKeyIWFKHRSTPMRDDT-UHFFFAOYSA-N
XLogP3.10
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide
CID 119618095
N-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride
CID 119618195
N-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide
CID 119618103
N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide
CID 119617986
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide
CID 18076867
N-[2-(dimethylsulfamoyl)phenyl]-4-(3-methylphenoxy)butanamide
CID 55983828
4-(3-methylphenoxy)-N-phenylbutanamide
CID 19173641
N-(2-methoxyphenyl)-4-(3-methylphenoxy)butanamide
CID 19173646
4-(3-methylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
CID 19173643
methyl 4,5-dimethoxy-2-[4-(3-methylphenoxy)butanoylamino]benzoate
CID 8801684
4-(3-methylphenoxy)-N-(2-propoxyphenyl)butanamide
CID 112793578
N-(3-amino-4-methoxyphenyl)-4-(3-methylphenoxy)butanamide;hydrochloride
CID 119419628

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide (CID 119618453) is N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide is Cc1cccc(OCCCC(=O)Nc2cc3c(cc2N)OCO3)c1.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide?
The InChIKey is IWFKHRSTPMRDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12-4-2-5-13(8-12)22-7-3-6-18(21)20-15-10-17-16(9-14(15)19)23-11-24-17/h2,4-5,8-10H,3,6-7,11,19H2,1H3,(H,20,21).
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide?
N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide has a molecular weight of 328.37 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide is sourced from PubChem (CID 119618453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).