2-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide

C20H24N2O4 — CID 66525587

IUPAC2-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)COc1ccc(CNc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H24N2O4/c1-20(2,3)22-19(23)12-24-16-7-4-14(5-8-16)11-21-15-6-9-17-18(10-15)26-13-25-17/h4-10,21H,11-13H2,1-3H3,(H,22,23)
InChIKeyYGKFQGXJVPIMBW-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.32
Rot. Bonds6

About 2-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide

2-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide (PubChem CID 66525587) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide
PubChem CID66525587
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name2-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)COc1ccc(CNc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H24N2O4/c1-20(2,3)22-19(23)12-24-16-7-4-14(5-8-16)11-21-15-6-9-17-18(10-15)26-13-25-17/h4-10,21H,11-13H2,1-3H3,(H,22,23)
InChIKeyYGKFQGXJVPIMBW-UHFFFAOYSA-N
XLogP3.32
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-benzodioxol-5-amine
CID 39424104
N-[(4-propoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 28619903
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
CID 66525531
N-tert-butyl-2-[4-[(4-fluoroanilino)methyl]phenoxy]acetamide
CID 66525538
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)acetamide
CID 721824
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444
2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 17053223
N-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide
CID 66539991
N-tert-butyl-2-(4-ethylphenoxy)acetamide
CID 807221
4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103235066
methyl 2-[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]acetate
CID 47096345
methyl 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]phenyl]acetate
CID 7695270

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide (CID 66525587) is 2-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide is CC(C)(C)NC(=O)COc1ccc(CNc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide?
The InChIKey is YGKFQGXJVPIMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-20(2,3)22-19(23)12-24-16-7-4-14(5-8-16)11-21-15-6-9-17-18(10-15)26-13-25-17/h4-10,21H,11-13H2,1-3H3,(H,22,23).
What are the key properties of 2-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide?
2-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide has a molecular weight of 356.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 66525587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).