[1-(1,3-benzodioxol-5-ylamino)-1-oxohexan-2-yl]-methylazanium

C14H21N2O3+ — CID 4582758

IUPAC[1-(1,3-benzodioxol-5-ylamino)-1-oxohexan-2-yl]-methylazanium
SMILESCCCCC([NH2+]C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H20N2O3/c1-3-4-5-11(15-2)14(17)16-10-6-7-12-13(8-10)19-9-18-12/h6-8,11,15H,3-5,9H2,1-2H3,(H,16,17)/p+1
InChIKeyGSVMJPTVDMDYNE-UHFFFAOYSA-O
MW265.33 g/mol
LogP1.11
Rot. Bonds6

About [1-(1,3-benzodioxol-5-ylamino)-1-oxohexan-2-yl]-methylazanium

[1-(1,3-benzodioxol-5-ylamino)-1-oxohexan-2-yl]-methylazanium (PubChem CID 4582758) has the molecular formula C14H21N2O3+ and a molecular weight of 265.33 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxohexan-2-yl]-methylazanium.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylamino)-1-oxohexan-2-yl]-methylazanium
PubChem CID4582758
Molecular FormulaC14H21N2O3+
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name[1-(1,3-benzodioxol-5-ylamino)-1-oxohexan-2-yl]-methylazanium
SMILESCCCCC([NH2+]C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H20N2O3/c1-3-4-5-11(15-2)14(17)16-10-6-7-12-13(8-10)19-9-18-12/h6-8,11,15H,3-5,9H2,1-2H3,(H,16,17)/p+1
InChIKeyGSVMJPTVDMDYNE-UHFFFAOYSA-O
XLogP1.11
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
CID 79025249
2-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanamide
CID 4621616
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
CID 47135837
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea
CID 19650945
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-propylpyridin-1-ium-1-yl)propanamide
CID 8877474
3-(1,3-benzodioxol-5-yl)-1-butyl-1-propylurea
CID 108893738
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
(2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide
CID 139602945

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxohexan-2-yl]-methylazanium?
The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxohexan-2-yl]-methylazanium (CID 4582758) is [1-(1,3-benzodioxol-5-ylamino)-1-oxohexan-2-yl]-methylazanium.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxohexan-2-yl]-methylazanium?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxohexan-2-yl]-methylazanium is CCCCC([NH2+]C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxohexan-2-yl]-methylazanium?
The InChIKey is GSVMJPTVDMDYNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N2O3/c1-3-4-5-11(15-2)14(17)16-10-6-7-12-13(8-10)19-9-18-12/h6-8,11,15H,3-5,9H2,1-2H3,(H,16,17)/p+1.
What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxohexan-2-yl]-methylazanium?
[1-(1,3-benzodioxol-5-ylamino)-1-oxohexan-2-yl]-methylazanium has a molecular weight of 265.33 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylamino)-1-oxohexan-2-yl]-methylazanium is sourced from PubChem (CID 4582758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).