3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide

C17H24N2O4 — CID 113123152

IUPAC3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
SMILESCCCCCN(CCC(=O)Nc1ccc2c(c1)OCO2)C(C)=O
InChIInChI=1S/C17H24N2O4/c1-3-4-5-9-19(13(2)20)10-8-17(21)18-14-6-7-15-16(11-14)23-12-22-15/h6-7,11H,3-5,8-10,12H2,1-2H3,(H,18,21)
InChIKeyMYDARGPORQOAGH-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.78
Rot. Bonds8

About 3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide

3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide (PubChem CID 113123152) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide.

Molecular Properties

Compound Name3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
PubChem CID113123152
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
SMILESCCCCCN(CCC(=O)Nc1ccc2c(c1)OCO2)C(C)=O
InChIInChI=1S/C17H24N2O4/c1-3-4-5-9-19(13(2)20)10-8-17(21)18-14-6-7-15-16(11-14)23-12-22-15/h6-7,11H,3-5,8-10,12H2,1-2H3,(H,18,21)
InChIKeyMYDARGPORQOAGH-UHFFFAOYSA-N
XLogP2.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 113115878
3-[acetyl(propyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113115082
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
3-[acetyl(prop-2-enyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 113115680
N-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide
CID 109032303
3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea
CID 19653308
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pentanamide
CID 110370595
3-(1,3-benzodioxol-5-yl)-1-butyl-1-propylurea
CID 108893738
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[methylsulfonyl(pentyl)amino]propanamide
CID 113141358
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide
CID 113120084
1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea
CID 17268294

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide?
The IUPAC name of 3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide (CID 113123152) is 3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide.
What is the SMILES notation for 3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide?
The canonical SMILES for 3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide is CCCCCN(CCC(=O)Nc1ccc2c(c1)OCO2)C(C)=O.
What is the InChIKey of 3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide?
The InChIKey is MYDARGPORQOAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-3-4-5-9-19(13(2)20)10-8-17(21)18-14-6-7-15-16(11-14)23-12-22-15/h6-7,11H,3-5,8-10,12H2,1-2H3,(H,18,21).
What are the key properties of 3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide?
3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide has a molecular weight of 320.39 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide is sourced from PubChem (CID 113123152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).