N-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride

C20H25ClN2O5 — CID 119618195

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride
SMILESCOCCc1ccc(OCCCC(=O)Nc2cc3c(cc2N)OCO3)cc1.Cl
InChIInChI=1S/C20H24N2O5.ClH/c1-24-10-8-14-4-6-15(7-5-14)25-9-2-3-20(23)22-17-12-19-18(11-16(17)21)26-13-27-19;/h4-7,11-12H,2-3,8-10,13,21H2,1H3,(H,22,23);1H
InChIKeyPJDYTAIMFZKWHJ-UHFFFAOYSA-N
MW408.88 g/mol
LogP3.41
Rot. Bonds9

About N-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride

N-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride (PubChem CID 119618195) has the molecular formula C20H25ClN2O5 and a molecular weight of 408.88 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride
PubChem CID119618195
Molecular FormulaC20H25ClN2O5
Molecular Weight408.88 g/mol
Exact Mass408.15
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride
SMILESCOCCc1ccc(OCCCC(=O)Nc2cc3c(cc2N)OCO3)cc1.Cl
InChIInChI=1S/C20H24N2O5.ClH/c1-24-10-8-14-4-6-15(7-5-14)25-9-2-3-20(23)22-17-12-19-18(11-16(17)21)26-13-27-19;/h4-7,11-12H,2-3,8-10,13,21H2,1H3,(H,22,23);1H
InChIKeyPJDYTAIMFZKWHJ-UHFFFAOYSA-N
XLogP3.41
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide
CID 119617986
4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide
CID 119618095
N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide
CID 119618453
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)propanamide;hydrochloride
CID 119619033
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide
CID 119618243
N-(6-amino-1,3-benzodioxol-5-yl)-2-methoxyacetamide;hydrochloride
CID 119618394
N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 119618979
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-diethylpentanediamide;hydrochloride
CID 119618173
N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride
CID 119618694
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide
CID 18076867
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide;hydrochloride
CID 119619071
N-(6-amino-1,3-benzodioxol-5-yl)-4-[2-(diethylamino)ethoxy]benzamide
CID 119618898

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride (CID 119618195) is N-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride is COCCc1ccc(OCCCC(=O)Nc2cc3c(cc2N)OCO3)cc1.Cl.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride?
The InChIKey is PJDYTAIMFZKWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5.ClH/c1-24-10-8-14-4-6-15(7-5-14)25-9-2-3-20(23)22-17-12-19-18(11-16(17)21)26-13-27-19;/h4-7,11-12H,2-3,8-10,13,21H2,1H3,(H,22,23);1H.
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride?
N-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride has a molecular weight of 408.88 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride is sourced from PubChem (CID 119618195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).