2-[3-(1,3-benzodioxol-4-yl)propanoylamino]-N-ethyl-N-methylpropanamide

C16H22N2O4 — CID 119046888

IUPAC2-[3-(1,3-benzodioxol-4-yl)propanoylamino]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)NC(=O)CCc1cccc2c1OCO2
InChIInChI=1S/C16H22N2O4/c1-4-18(3)16(20)11(2)17-14(19)9-8-12-6-5-7-13-15(12)22-10-21-13/h5-7,11H,4,8-10H2,1-3H3,(H,17,19)
InChIKeyKPZWDAHZAHOINU-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.33
Rot. Bonds6

About 2-[3-(1,3-benzodioxol-4-yl)propanoylamino]-N-ethyl-N-methylpropanamide

2-[3-(1,3-benzodioxol-4-yl)propanoylamino]-N-ethyl-N-methylpropanamide (PubChem CID 119046888) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-4-yl)propanoylamino]-N-ethyl-N-methylpropanamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-4-yl)propanoylamino]-N-ethyl-N-methylpropanamide
PubChem CID119046888
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-[3-(1,3-benzodioxol-4-yl)propanoylamino]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)NC(=O)CCc1cccc2c1OCO2
InChIInChI=1S/C16H22N2O4/c1-4-18(3)16(20)11(2)17-14(19)9-8-12-6-5-7-13-15(12)22-10-21-13/h5-7,11H,4,8-10H2,1-3H3,(H,17,19)
InChIKeyKPZWDAHZAHOINU-UHFFFAOYSA-N
XLogP1.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[3-(1,3-benzodioxol-4-yl)propanoylamino]-N-ethyl-N-methylpropanamide
CID 124847361
N-ethyl-N-methyl-2-(3-naphthalen-2-ylpropanoylamino)propanamide
CID 119046892
2-[3-(2-aminophenyl)propanoylamino]-N,N-dimethylpropanamide
CID 61466661
2-[2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]benzoic acid
CID 103106848
2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide
CID 43583994
N-ethyl-N-methyl-2-(3-sulfanylpropanoylamino)propanamide
CID 107036969
N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-4-hydroxypentanamide
CID 103113627
N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide
CID 62638983
1-(1,3-benzodioxol-4-yl)-N,N-dimethylpropan-2-amine
CID 101045626
3-(1,3-benzodioxol-4-yl)-N-(2-cyanophenyl)propanamide
CID 110864608
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 61211918

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-4-yl)propanoylamino]-N-ethyl-N-methylpropanamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-4-yl)propanoylamino]-N-ethyl-N-methylpropanamide (CID 119046888) is 2-[3-(1,3-benzodioxol-4-yl)propanoylamino]-N-ethyl-N-methylpropanamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-4-yl)propanoylamino]-N-ethyl-N-methylpropanamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-4-yl)propanoylamino]-N-ethyl-N-methylpropanamide is CCN(C)C(=O)C(C)NC(=O)CCc1cccc2c1OCO2.
What is the InChIKey of 2-[3-(1,3-benzodioxol-4-yl)propanoylamino]-N-ethyl-N-methylpropanamide?
The InChIKey is KPZWDAHZAHOINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-4-18(3)16(20)11(2)17-14(19)9-8-12-6-5-7-13-15(12)22-10-21-13/h5-7,11H,4,8-10H2,1-3H3,(H,17,19).
What are the key properties of 2-[3-(1,3-benzodioxol-4-yl)propanoylamino]-N-ethyl-N-methylpropanamide?
2-[3-(1,3-benzodioxol-4-yl)propanoylamino]-N-ethyl-N-methylpropanamide has a molecular weight of 306.36 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-4-yl)propanoylamino]-N-ethyl-N-methylpropanamide is sourced from PubChem (CID 119046888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).