2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide

C15H22N2O3 — CID 43112699

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)C(C)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N2O3/c1-10(2)6-7-16-15(18)11(3)17-12-4-5-13-14(8-12)20-9-19-13/h4-5,8,10-11,17H,6-7,9H2,1-3H3,(H,16,18)
InChIKeyXHYVJDUFXSRLMX-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.38
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide

2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide (PubChem CID 43112699) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide
PubChem CID43112699
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)C(C)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N2O3/c1-10(2)6-7-16-15(18)11(3)17-12-4-5-13-14(8-12)20-9-19-13/h4-5,8,10-11,17H,6-7,9H2,1-3H3,(H,16,18)
InChIKeyXHYVJDUFXSRLMX-UHFFFAOYSA-N
XLogP2.38
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-propylpropanamide
CID 43086701
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 40940064
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
CID 40680582
2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid
CID 5230063
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51969580
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide
CID 7928483
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-ethylanilino)propanamide
CID 7509615
2-(4-bromo-3-chloroanilino)-N-(3-methylbutyl)propanamide
CID 107619927
2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide
CID 47136019
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide
CID 2652780
methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate
CID 79391404
(2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25360336

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide (CID 43112699) is 2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide is CC(C)CCNC(=O)C(C)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide?
The InChIKey is XHYVJDUFXSRLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)6-7-16-15(18)11(3)17-12-4-5-13-14(8-12)20-9-19-13/h4-5,8,10-11,17H,6-7,9H2,1-3H3,(H,16,18).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide?
2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide has a molecular weight of 278.35 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 43112699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).