N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide

C13H18N2O3 — CID 61211918

IUPACN-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide
SMILESCC(C)NCC(=O)NCc1cccc2c1OCO2
InChIInChI=1S/C13H18N2O3/c1-9(2)14-7-12(16)15-6-10-4-3-5-11-13(10)18-8-17-11/h3-5,9,14H,6-8H2,1-2H3,(H,15,16)
InChIKeyBIXXJRGHCPBCOO-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.03
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide

N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide (PubChem CID 61211918) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide
PubChem CID61211918
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide
SMILESCC(C)NCC(=O)NCc1cccc2c1OCO2
InChIInChI=1S/C13H18N2O3/c1-9(2)14-7-12(16)15-6-10-4-3-5-11-13(10)18-8-17-11/h3-5,9,14H,6-8H2,1-2H3,(H,15,16)
InChIKeyBIXXJRGHCPBCOO-UHFFFAOYSA-N
XLogP1.03
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-2-(butan-2-ylamino)acetamide
CID 61212289
2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide
CID 43583994
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide
CID 62638983
2-amino-N-(1,3-benzodioxol-4-ylmethyl)acetamide;hydrochloride
CID 119298911
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
N-(1,3-benzodioxol-4-ylmethyl)-4-hydroxybutanamide
CID 79192354
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylpentanamide
CID 61211349
N-(1,3-benzodioxol-4-ylmethyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605263
6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid
CID 61211522
N-(1,3-benzodioxol-4-ylmethyl)-5-hydroxypentanamide
CID 79209486
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide
CID 79023389

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide (CID 61211918) is N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide is CC(C)NCC(=O)NCc1cccc2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide?
The InChIKey is BIXXJRGHCPBCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(2)14-7-12(16)15-6-10-4-3-5-11-13(10)18-8-17-11/h3-5,9,14H,6-8H2,1-2H3,(H,15,16).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide?
N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide has a molecular weight of 250.30 g/mol, XLogP of 1.03, 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-4-ylmethyl)-2-(propan-2-ylamino)acetamide is sourced from PubChem (CID 61211918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).