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

C20H22N2O5 — CID 97414367

IUPACN-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,3-dimethylphenyl)oxamide
SMILESCc1cccc(NC(=O)C(=O)NCC[C@H](O)c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C20H22N2O5/c1-12-4-3-5-15(13(12)2)22-20(25)19(24)21-9-8-16(23)14-6-7-17-18(10-14)27-11-26-17/h3-7,10,16,23H,8-9,11H2,1-2H3,(H,21,24)(H,22,25)/t16-/m0/s1
InChIKeyYUMXUTDIMFOOOZ-INIZCTEOSA-N
MW370.41 g/mol
LogP2.21
Rot. Bonds5

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

N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,3-dimethylphenyl)oxamide (PubChem CID 97414367) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,3-dimethylphenyl)oxamide.

Molecular Properties

Compound NameN-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,3-dimethylphenyl)oxamide
PubChem CID97414367
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC NameN-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,3-dimethylphenyl)oxamide
SMILESCc1cccc(NC(=O)C(=O)NCC[C@H](O)c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C20H22N2O5/c1-12-4-3-5-15(13(12)2)22-20(25)19(24)21-9-8-16(23)14-6-7-17-18(10-14)27-11-26-17/h3-7,10,16,23H,8-9,11H2,1-2H3,(H,21,24)(H,22,25)/t16-/m0/s1
InChIKeyYUMXUTDIMFOOOZ-INIZCTEOSA-N
XLogP2.21
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.21
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-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2-methylsulfanylphenyl)oxamide
CID 71804371
N'-(2,3-dimethylphenyl)-N-(3-hydroxy-3-phenylpropyl)oxamide
CID 71782301
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-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide
CID 121132648
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,3-dimethylphenyl)oxamide
CID 7285795
N'-(2,3-dimethylphenyl)-N-[3-(furan-2-yl)-3-hydroxypropyl]oxamide
CID 71787744
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'-cyclopentyloxamide
CID 71804364
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]-N'-[(4-chlorophenyl)methyl]oxamide
CID 121132637
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide
CID 121132365

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,3-dimethylphenyl)oxamide?
The IUPAC name of N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,3-dimethylphenyl)oxamide (CID 97414367) is N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,3-dimethylphenyl)oxamide.
What is the SMILES notation for N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,3-dimethylphenyl)oxamide?
The canonical SMILES for N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,3-dimethylphenyl)oxamide is Cc1cccc(NC(=O)C(=O)NCC[C@H](O)c2ccc3c(c2)OCO3)c1C.
What is the InChIKey of N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,3-dimethylphenyl)oxamide?
The InChIKey is YUMXUTDIMFOOOZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-12-4-3-5-15(13(12)2)22-20(25)19(24)21-9-8-16(23)14-6-7-17-18(10-14)27-11-26-17/h3-7,10,16,23H,8-9,11H2,1-2H3,(H,21,24)(H,22,25)/t16-/m0/s1.
What are the key properties of N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,3-dimethylphenyl)oxamide?
N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,3-dimethylphenyl)oxamide has a molecular weight of 370.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,3-dimethylphenyl)oxamide is sourced from PubChem (CID 97414367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).