N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide

C13H18N2O3 — CID 113376829

IUPACN-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(N)CC(C)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-8(14)5-9(2)15-13(16)10-3-4-11-12(6-10)18-7-17-11/h3-4,6,8-9H,5,7,14H2,1-2H3,(H,15,16)
InChIKeyUDBFBWNSZMEIKK-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.27
Rot. Bonds4

About N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide

N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 113376829) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID113376829
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(N)CC(C)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-8(14)5-9(2)15-13(16)10-3-4-11-12(6-10)18-7-17-11/h3-4,6,8-9H,5,7,14H2,1-2H3,(H,15,16)
InChIKeyUDBFBWNSZMEIKK-UHFFFAOYSA-N
XLogP1.27
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 64991581
N-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 95219990
N-[(1R)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51464805
N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide
CID 46689775
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 77038854
N-(4-aminopentan-2-yl)-4-hydroxy-3-methylbenzamide
CID 107673367
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103799100
2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
CID 16770821
N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide
CID 103771408
(2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid
CID 30050555
N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46651089
N-[(2R)-2-(ethylamino)propyl]-1,3-benzodioxole-5-carboxamide
CID 120651877

Frequently Asked Questions

What is the IUPAC name of N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide (CID 113376829) is N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide is CC(N)CC(C)NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is UDBFBWNSZMEIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8(14)5-9(2)15-13(16)10-3-4-11-12(6-10)18-7-17-11/h3-4,6,8-9H,5,7,14H2,1-2H3,(H,15,16).
What are the key properties of N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide?
N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 250.30 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113376829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).