N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide

C20H22N2O7 — CID 121132648

IUPACN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide
SMILESCOc1ccc(OC)c(NC(=O)C(=O)NCCC(O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H22N2O7/c1-26-13-4-6-16(27-2)14(10-13)22-20(25)19(24)21-8-7-15(23)12-3-5-17-18(9-12)29-11-28-17/h3-6,9-10,15,23H,7-8,11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyPKUGZYUBIZSZRM-UHFFFAOYSA-N
MW402.40 g/mol
LogP1.61
Rot. Bonds7

About N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide

N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide (PubChem CID 121132648) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide
PubChem CID121132648
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide
SMILESCOc1ccc(OC)c(NC(=O)C(=O)NCCC(O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H22N2O7/c1-26-13-4-6-16(27-2)14(10-13)22-20(25)19(24)21-8-7-15(23)12-3-5-17-18(9-12)29-11-28-17/h3-6,9-10,15,23H,7-8,11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyPKUGZYUBIZSZRM-UHFFFAOYSA-N
XLogP1.61
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide
CID 71804376
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'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
CID 121132594
N'-(4-acetamidophenyl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]oxamide
CID 121132642
N'-(2,5-dimethoxyphenyl)-N-[3-(furan-2-yl)-3-hydroxypropyl]oxamide
CID 90523941
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide
CID 121132365
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea
CID 40655610
N'-(2,4-dimethoxyphenyl)-N-(3-hydroxy-3-phenylpropyl)oxamide
CID 90499706
N'-(2,5-dimethoxyphenyl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
CID 90581690
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-cyclopentyloxamide
CID 71804364
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-4,5-dimethoxy-2-nitrobenzamide
CID 121132489

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide (CID 121132648) is N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide is COc1ccc(OC)c(NC(=O)C(=O)NCCC(O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide?
The InChIKey is PKUGZYUBIZSZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-26-13-4-6-16(27-2)14(10-13)22-20(25)19(24)21-8-7-15(23)12-3-5-17-18(9-12)29-11-28-17/h3-6,9-10,15,23H,7-8,11H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide?
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide has a molecular weight of 402.40 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide is sourced from PubChem (CID 121132648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).