N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(3-methylphenyl)oxamide

C17H22N2O4 — CID 7423725

IUPACN-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(3-methylphenyl)oxamide
SMILESCc1cccc(NC(=O)C(=O)NC[C@H]2COC3(CCCC3)O2)c1
InChIInChI=1S/C17H22N2O4/c1-12-5-4-6-13(9-12)19-16(21)15(20)18-10-14-11-22-17(23-14)7-2-3-8-17/h4-6,9,14H,2-3,7-8,10-11H2,1H3,(H,18,20)(H,19,21)/t14-/m0/s1
InChIKeyITRAEDVEAQHRIZ-AWEZNQCLSA-N
MW318.37 g/mol
LogP1.74
Rot. Bonds3

About N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(3-methylphenyl)oxamide

N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(3-methylphenyl)oxamide (PubChem CID 7423725) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(3-methylphenyl)oxamide.

Molecular Properties

Compound NameN-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(3-methylphenyl)oxamide
PubChem CID7423725
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC NameN-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(3-methylphenyl)oxamide
SMILESCc1cccc(NC(=O)C(=O)NC[C@H]2COC3(CCCC3)O2)c1
InChIInChI=1S/C17H22N2O4/c1-12-5-4-6-13(9-12)19-16(21)15(20)18-10-14-11-22-17(23-14)7-2-3-8-17/h4-6,9,14H,2-3,7-8,10-11H2,1H3,(H,18,20)(H,19,21)/t14-/m0/s1
InChIKeyITRAEDVEAQHRIZ-AWEZNQCLSA-N
XLogP1.74
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N'-(3-methylphenyl)oxamide
CID 7423612
N'-(3-chlorophenyl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide
CID 7423611
N'-(4-acetamidophenyl)-N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide
CID 7423650
N'-[4-(dimethylamino)phenyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide
CID 7647171
N'-(3,4-dimethoxyphenyl)-N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide
CID 7423674
N'-(4-chlorophenyl)-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)oxamide
CID 18583871
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
CID 18584028
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-N'-(2-methoxy-5-methylphenyl)oxamide
CID 18583889
N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 7423716
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(2-fluorophenyl)oxamide
CID 7423731
N'-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-N-methyloxamide
CID 18583865
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-N'-(2-methoxyphenyl)oxamide
CID 18583883

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(3-methylphenyl)oxamide?
The IUPAC name of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(3-methylphenyl)oxamide (CID 7423725) is N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(3-methylphenyl)oxamide.
What is the SMILES notation for N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(3-methylphenyl)oxamide?
The canonical SMILES for N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(3-methylphenyl)oxamide is Cc1cccc(NC(=O)C(=O)NC[C@H]2COC3(CCCC3)O2)c1.
What is the InChIKey of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(3-methylphenyl)oxamide?
The InChIKey is ITRAEDVEAQHRIZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-12-5-4-6-13(9-12)19-16(21)15(20)18-10-14-11-22-17(23-14)7-2-3-8-17/h4-6,9,14H,2-3,7-8,10-11H2,1H3,(H,18,20)(H,19,21)/t14-/m0/s1.
What are the key properties of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(3-methylphenyl)oxamide?
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(3-methylphenyl)oxamide has a molecular weight of 318.37 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(3-methylphenyl)oxamide is sourced from PubChem (CID 7423725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).