N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide

C19H19ClN2O6 — CID 71804376

IUPACN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide
SMILESCOc1ccc(NC(=O)C(=O)NCCC(O)c2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C19H19ClN2O6/c1-26-15-5-3-12(9-13(15)20)22-19(25)18(24)21-7-6-14(23)11-2-4-16-17(8-11)28-10-27-16/h2-5,8-9,14,23H,6-7,10H2,1H3,(H,21,24)(H,22,25)
InChIKeyRBRZWXJXBVUTAL-UHFFFAOYSA-N
MW406.82 g/mol
LogP2.26
Rot. Bonds6

About N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide

N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide (PubChem CID 71804376) has the molecular formula C19H19ClN2O6 and a molecular weight of 406.82 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide
PubChem CID71804376
Molecular FormulaC19H19ClN2O6
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide
SMILESCOc1ccc(NC(=O)C(=O)NCCC(O)c2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C19H19ClN2O6/c1-26-15-5-3-12(9-13(15)20)22-19(25)18(24)21-7-6-14(23)11-2-4-16-17(8-11)28-10-27-16/h2-5,8-9,14,23H,6-7,10H2,1H3,(H,21,24)(H,22,25)
InChIKeyRBRZWXJXBVUTAL-UHFFFAOYSA-N
XLogP2.26
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'-(2,5-dimethoxyphenyl)oxamide
CID 121132648
N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
CID 121132594
N'-(3-chloro-4-methoxyphenyl)-N-[(3S)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]oxamide
CID 97106459
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide
CID 121132365
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide
CID 121132637
N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,3-dimethylphenyl)oxamide
CID 97414367
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 90613623
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2-methylsulfanylphenyl)oxamide
CID 71804371
N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 2291128
N'-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide
CID 90523588
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea
CID 112975182

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide (CID 71804376) is N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide is COc1ccc(NC(=O)C(=O)NCCC(O)c2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide?
The InChIKey is RBRZWXJXBVUTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6/c1-26-15-5-3-12(9-13(15)20)22-19(25)18(24)21-7-6-14(23)11-2-4-16-17(8-11)28-10-27-16/h2-5,8-9,14,23H,6-7,10H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide?
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide has a molecular weight of 406.82 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide is sourced from PubChem (CID 71804376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).