N'-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide

C16H22N2O5 — CID 90523588

IUPACN'-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide
SMILESCC(C)(C)C(O)CCNC(=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O5/c1-16(2,3)13(19)6-7-17-14(20)15(21)18-10-4-5-11-12(8-10)23-9-22-11/h4-5,8,13,19H,6-7,9H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyZUHICRMUGJEFRH-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.27
Rot. Bonds4

About N'-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide

N'-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide (PubChem CID 90523588) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide
PubChem CID90523588
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide
SMILESCC(C)(C)C(O)CCNC(=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O5/c1-16(2,3)13(19)6-7-17-14(20)15(21)18-10-4-5-11-12(8-10)23-9-22-11/h4-5,8,13,19H,6-7,9H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyZUHICRMUGJEFRH-UHFFFAOYSA-N
XLogP1.27
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.27
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'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]oxamide
CID 95984709
N'-(1,3-benzodioxol-5-yl)-N-[3-(furan-2-yl)-3-hydroxypropyl]oxamide
CID 90523924
N'-(4-acetamidophenyl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]oxamide
CID 121132642
N'-(1,3-benzodioxol-5-yl)-N-(5-hydroxypentyl)oxamide
CID 3156756
N'-(1,3-benzodioxol-5-yl)-N-(3-butoxypropyl)oxamide
CID 108506623
N'-(1,3-benzodioxol-5-yl)-N-(5-hydroxy-3-thiophen-2-ylpentyl)oxamide
CID 122160763
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide
CID 71804376
N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide
CID 2290813
N'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
CID 71803739
N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 3220602
N-(1,3-benzodioxol-5-yl)-2-hydrazinyl-2-oxoacetamide
CID 4774594
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3,4-dimethylphenyl)oxamide
CID 90497869

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide (CID 90523588) is N'-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide is CC(C)(C)C(O)CCNC(=O)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide?
The InChIKey is ZUHICRMUGJEFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-16(2,3)13(19)6-7-17-14(20)15(21)18-10-4-5-11-12(8-10)23-9-22-11/h4-5,8,13,19H,6-7,9H2,1-3H3,(H,17,20)(H,18,21).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide?
N'-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide has a molecular weight of 322.36 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide is sourced from PubChem (CID 90523588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).