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

C18H21ClN2O4 — CID 119618654

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride
SMILESCOc1ccc(C(C)CC(=O)Nc2cc3c(cc2N)OCO3)cc1.Cl
InChIInChI=1S/C18H20N2O4.ClH/c1-11(12-3-5-13(22-2)6-4-12)7-18(21)20-15-9-17-16(8-14(15)19)23-10-24-17;/h3-6,8-9,11H,7,10,19H2,1-2H3,(H,20,21);1H
InChIKeyPCRFFNMAGGIGQX-UHFFFAOYSA-N
MW364.83 g/mol
LogP3.56
Rot. Bonds5

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

N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride (PubChem CID 119618654) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride
PubChem CID119618654
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride
SMILESCOc1ccc(C(C)CC(=O)Nc2cc3c(cc2N)OCO3)cc1.Cl
InChIInChI=1S/C18H20N2O4.ClH/c1-11(12-3-5-13(22-2)6-4-12)7-18(21)20-15-9-17-16(8-14(15)19)23-10-24-17;/h3-6,8-9,11H,7,10,19H2,1-2H3,(H,20,21);1H
InChIKeyPCRFFNMAGGIGQX-UHFFFAOYSA-N
XLogP3.56
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 53.56
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)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride
CID 119618694
N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide
CID 119617986
N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methylphenyl)butanamide
CID 119618208
N-(6-amino-1,3-benzodioxol-5-yl)-2-methoxyacetamide;hydrochloride
CID 119618394
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide
CID 119618224
3-acetamido-N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)propanamide;hydrochloride
CID 119618839
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)propanamide;hydrochloride
CID 119619033
N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanamide
CID 110297262
(3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
CID 29418139
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)butanamide
CID 110374361
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide
CID 46797259
N-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride
CID 119618647

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride (CID 119618654) is N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride is COc1ccc(C(C)CC(=O)Nc2cc3c(cc2N)OCO3)cc1.Cl.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride?
The InChIKey is PCRFFNMAGGIGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4.ClH/c1-11(12-3-5-13(22-2)6-4-12)7-18(21)20-15-9-17-16(8-14(15)19)23-10-24-17;/h3-6,8-9,11H,7,10,19H2,1-2H3,(H,20,21);1H.
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride?
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride has a molecular weight of 364.83 g/mol, XLogP of 3.56, 5 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)-3-(4-methoxyphenyl)butanamide;hydrochloride is sourced from PubChem (CID 119618654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).