N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide

C20H24N2O3 — CID 108998839

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide
SMILESCC(C)(C)c1ccc(NCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H24N2O3/c1-20(2,3)15-5-7-16(8-6-15)21-12-19(23)22-11-14-4-9-17-18(10-14)25-13-24-17/h4-10,21H,11-13H2,1-3H3,(H,22,23)
InChIKeyZYZYYAIBJJWPAM-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.44
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide (PubChem CID 108998839) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide
PubChem CID108998839
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide
SMILESCC(C)(C)c1ccc(NCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H24N2O3/c1-20(2,3)15-5-7-16(8-6-15)21-12-19(23)22-11-14-4-9-17-18(10-14)25-13-24-17/h4-10,21H,11-13H2,1-3H3,(H,22,23)
InChIKeyZYZYYAIBJJWPAM-UHFFFAOYSA-N
XLogP3.44
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide
CID 26437492
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylamino)acetamide
CID 27149961
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)acetamide
CID 721824
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide
CID 108998857
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-chloro-5-(trifluoromethyl)anilino]acetamide
CID 108998853
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(methylamino)butanamide
CID 110838246
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(trifluoromethyl)anilino]acetamide
CID 108998849
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(4-tert-butylphenyl)methylideneamino]oxamide
CID 3126769
N-[(4-tert-butylphenyl)methyl]-2-(4-chloroanilino)acetamide
CID 68695951
5-(1,3-benzodioxol-5-ylmethylamino)-3,3-dimethyl-5-oxopentanoate
CID 7189349

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide (CID 108998839) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide is CC(C)(C)c1ccc(NCC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide?
The InChIKey is ZYZYYAIBJJWPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-20(2,3)15-5-7-16(8-6-15)21-12-19(23)22-11-14-4-9-17-18(10-14)25-13-24-17/h4-10,21H,11-13H2,1-3H3,(H,22,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide has a molecular weight of 340.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide is sourced from PubChem (CID 108998839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).