N-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide

C15H22N2O3 — CID 109032303

IUPACN-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide
SMILESCCCCCNCCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N2O3/c1-2-3-4-8-16-9-7-15(18)17-12-5-6-13-14(10-12)20-11-19-13/h5-6,10,16H,2-4,7-9,11H2,1H3,(H,17,18)
InChIKeyMYAHAUSIBDUYNV-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.52
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide

N-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide (PubChem CID 109032303) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide
PubChem CID109032303
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide
SMILESCCCCCNCCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N2O3/c1-2-3-4-8-16-9-7-15(18)17-12-5-6-13-14(10-12)20-11-19-13/h5-6,10,16H,2-4,7-9,11H2,1H3,(H,17,18)
InChIKeyMYAHAUSIBDUYNV-UHFFFAOYSA-N
XLogP2.52
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(pentylamino)propanamide
CID 109032304
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
N-(1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)propylamino]propanamide
CID 109017161
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pentanamide
CID 110370595
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
N-(1,3-benzodioxol-5-yl)-3-(propylcarbamoylamino)propanamide
CID 110370646
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propanamide
CID 60702830
3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 113123152
3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 113115878
1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea
CID 17268294
2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43236461
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide (CID 109032303) is N-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide is CCCCCNCCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide?
The InChIKey is MYAHAUSIBDUYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-3-4-8-16-9-7-15(18)17-12-5-6-13-14(10-12)20-11-19-13/h5-6,10,16H,2-4,7-9,11H2,1H3,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide?
N-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide has a molecular weight of 278.35 g/mol, XLogP of 2.52, 8 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-yl)-3-(pentylamino)propanamide is sourced from PubChem (CID 109032303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).