N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide

C15H20N2O5 — CID 121132594

IUPACN'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
SMILESCCCNC(=O)C(=O)NCCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N2O5/c1-2-6-16-14(19)15(20)17-7-5-11(18)10-3-4-12-13(8-10)22-9-21-12/h3-4,8,11,18H,2,5-7,9H2,1H3,(H,16,19)(H,17,20)
InChIKeyNKXJOMIXKYSURI-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.48
Rot. Bonds6

About N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide

N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide (PubChem CID 121132594) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide.

Molecular Properties

Compound NameN'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
PubChem CID121132594
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC NameN'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
SMILESCCCNC(=O)C(=O)NCCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N2O5/c1-2-6-16-14(19)15(20)17-7-5-11(18)10-3-4-12-13(8-10)22-9-21-12/h3-4,8,11,18H,2,5-7,9H2,1H3,(H,16,19)(H,17,20)
InChIKeyNKXJOMIXKYSURI-UHFFFAOYSA-N
XLogP0.48
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-acetamidophenyl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]oxamide
CID 121132642
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-cyclopentyloxamide
CID 71804364
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide
CID 121132637
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide
CID 121132365
N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,3-dimethylphenyl)oxamide
CID 97414367
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2-methylsulfanylphenyl)oxamide
CID 71804371
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 97042822
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide
CID 121132648
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide
CID 71804376
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-diethoxybenzamide
CID 121132476
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
CID 121132457
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pent-4-enamide
CID 121132366

Frequently Asked Questions

What is the IUPAC name of N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide?
The IUPAC name of N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide (CID 121132594) is N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide.
What is the SMILES notation for N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide?
The canonical SMILES for N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide is CCCNC(=O)C(=O)NCCC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide?
The InChIKey is NKXJOMIXKYSURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-2-6-16-14(19)15(20)17-7-5-11(18)10-3-4-12-13(8-10)22-9-21-12/h3-4,8,11,18H,2,5-7,9H2,1H3,(H,16,19)(H,17,20).
What are the key properties of N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide?
N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide has a molecular weight of 308.33 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide is sourced from PubChem (CID 121132594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).