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

C18H20N2O4 — CID 119617986

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(CCCC(=O)Nc2cc3c(cc2N)OCO3)cc1
InChIInChI=1S/C18H20N2O4/c1-22-13-7-5-12(6-8-13)3-2-4-18(21)20-15-10-17-16(9-14(15)19)23-11-24-17/h5-10H,2-4,11,19H2,1H3,(H,20,21)
InChIKeyCPMCGBVLYSTWGC-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.97
Rot. Bonds6

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

N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide (PubChem CID 119617986) 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-(4-methoxyphenyl)butanamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide
PubChem CID119617986
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(CCCC(=O)Nc2cc3c(cc2N)OCO3)cc1
InChIInChI=1S/C18H20N2O4/c1-22-13-7-5-12(6-8-13)3-2-4-18(21)20-15-10-17-16(9-14(15)19)23-11-24-17/h5-10H,2-4,11,19H2,1H3,(H,20,21)
InChIKeyCPMCGBVLYSTWGC-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(4-tert-butylphenyl)propanamide
CID 119618243
4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide
CID 119618095
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride
CID 119618654
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)propanamide;hydrochloride
CID 119619033
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)butanamide
CID 4069499
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-diethylpentanediamide;hydrochloride
CID 119618173
N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide
CID 119618453
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide
CID 119619072
N-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide
CID 119618103
N-(6-amino-1,3-benzodioxol-5-yl)-2-methoxyacetamide;hydrochloride
CID 119618394
N-(6-amino-1,3-benzodioxol-5-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 119618793

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide (CID 119617986) is N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide is COc1ccc(CCCC(=O)Nc2cc3c(cc2N)OCO3)cc1.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide?
The InChIKey is CPMCGBVLYSTWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-22-13-7-5-12(6-8-13)3-2-4-18(21)20-15-10-17-16(9-14(15)19)23-11-24-17/h5-10H,2-4,11,19H2,1H3,(H,20,21).
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide?
N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide has a molecular weight of 328.37 g/mol, XLogP of 2.97, 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-(4-methoxyphenyl)butanamide is sourced from PubChem (CID 119617986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).