2-[N-acetyl-4-(diethylamino)anilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide

C22H27N3O4 — CID 113176854

IUPAC2-[N-acetyl-4-(diethylamino)anilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESCCN(CC)c1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(C)=O)cc1
InChIInChI=1S/C22H27N3O4/c1-4-24(5-2)18-7-9-19(10-8-18)25(16(3)26)14-22(27)23-13-17-6-11-20-21(12-17)29-15-28-20/h6-12H,4-5,13-15H2,1-3H3,(H,23,27)
InChIKeyLPLZQGVOPUHJFL-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.93
Rot. Bonds8

About 2-[N-acetyl-4-(diethylamino)anilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide

2-[N-acetyl-4-(diethylamino)anilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (PubChem CID 113176854) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[N-acetyl-4-(diethylamino)anilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[N-acetyl-4-(diethylamino)anilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
PubChem CID113176854
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-[N-acetyl-4-(diethylamino)anilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESCCN(CC)c1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(C)=O)cc1
InChIInChI=1S/C22H27N3O4/c1-4-24(5-2)18-7-9-19(10-8-18)25(16(3)26)14-22(27)23-13-17-6-11-20-21(12-17)29-15-28-20/h6-12H,4-5,13-15H2,1-3H3,(H,23,27)
InChIKeyLPLZQGVOPUHJFL-UHFFFAOYSA-N
XLogP2.93
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(N-acetyl-4-methylanilino)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113167686
2-(N-acetyl-3,5-dimethylanilino)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113168466
2-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(pyridin-4-ylmethyl)acetamide
CID 113178253
2-[acetyl(1,3-benzodioxol-5-yl)amino]-N-propylacetamide
CID 113178212
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-benzylanilino)acetamide
CID 108998861
2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide
CID 108998771
2-(N-acetyl-4-ethylanilino)-N-(1,3-benzodioxol-5-yl)acetamide
CID 113169371
2-[acetyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161193
2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(pyridin-4-ylmethyl)acetamide
CID 113178426
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[(4-methylphenyl)methyl]propanamide
CID 113132842
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
2-[acetyl(1-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161974

Frequently Asked Questions

What is the IUPAC name of 2-[N-acetyl-4-(diethylamino)anilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The IUPAC name of 2-[N-acetyl-4-(diethylamino)anilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (CID 113176854) is 2-[N-acetyl-4-(diethylamino)anilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-[N-acetyl-4-(diethylamino)anilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The canonical SMILES for 2-[N-acetyl-4-(diethylamino)anilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is CCN(CC)c1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(C)=O)cc1.
What is the InChIKey of 2-[N-acetyl-4-(diethylamino)anilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The InChIKey is LPLZQGVOPUHJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-4-24(5-2)18-7-9-19(10-8-18)25(16(3)26)14-22(27)23-13-17-6-11-20-21(12-17)29-15-28-20/h6-12H,4-5,13-15H2,1-3H3,(H,23,27).
What are the key properties of 2-[N-acetyl-4-(diethylamino)anilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
2-[N-acetyl-4-(diethylamino)anilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide has a molecular weight of 397.48 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-acetyl-4-(diethylamino)anilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is sourced from PubChem (CID 113176854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).