N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide

C20H24N2O3 — CID 119618243

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide
SMILESCC(C)(C)c1ccc(CCC(=O)Nc2cc3c(cc2N)OCO3)cc1
InChIInChI=1S/C20H24N2O3/c1-20(2,3)14-7-4-13(5-8-14)6-9-19(23)22-16-11-18-17(10-15(16)21)24-12-25-18/h4-5,7-8,10-11H,6,9,12,21H2,1-3H3,(H,22,23)
InChIKeyGIVUXLKLRXDNPX-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.87
Rot. Bonds4

About N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide

N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide (PubChem CID 119618243) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide
PubChem CID119618243
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide
SMILESCC(C)(C)c1ccc(CCC(=O)Nc2cc3c(cc2N)OCO3)cc1
InChIInChI=1S/C20H24N2O3/c1-20(2,3)14-7-4-13(5-8-14)6-9-19(23)22-16-11-18-17(10-15(16)21)24-12-25-18/h4-5,7-8,10-11H,6,9,12,21H2,1-3H3,(H,22,23)
InChIKeyGIVUXLKLRXDNPX-UHFFFAOYSA-N
XLogP3.87
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-(4-propan-2-ylphenyl)propanamide;hydrochloride
CID 119619033
N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide
CID 119617986
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-(2-methoxyethyl)phenoxy]butanamide;hydrochloride
CID 119618195
N-[4-[(6-amino-1,3-benzodioxol-5-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride
CID 119618559
N-(6-amino-1,3-benzodioxol-5-yl)-2-methoxyacetamide;hydrochloride
CID 119618394
3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide
CID 28713210
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-diethylpentanediamide;hydrochloride
CID 119618173
N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1,3-benzodioxol-5-yl)propanamide
CID 48524539
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide
CID 119619072
3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea
CID 79160086
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)-3-(4-tert-butylphenyl)propanamide?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide (CID 119618243) is N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide is CC(C)(C)c1ccc(CCC(=O)Nc2cc3c(cc2N)OCO3)cc1.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide?
The InChIKey is GIVUXLKLRXDNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-20(2,3)14-7-4-13(5-8-14)6-9-19(23)22-16-11-18-17(10-15(16)21)24-12-25-18/h4-5,7-8,10-11H,6,9,12,21H2,1-3H3,(H,22,23).
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide?
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide has a molecular weight of 340.42 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide is sourced from PubChem (CID 119618243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).