N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide

C20H28N2O6 — CID 16803906

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2COC3(CCCC3)O2)cc1OC
InChIInChI=1S/C20H28N2O6/c1-25-16-6-5-14(11-17(16)26-2)7-10-21-18(23)19(24)22-12-15-13-27-20(28-15)8-3-4-9-20/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyJWXACGGTFJYCEP-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.16
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide (PubChem CID 16803906) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
PubChem CID16803906
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2COC3(CCCC3)O2)cc1OC
InChIInChI=1S/C20H28N2O6/c1-25-16-6-5-14(11-17(16)26-2)7-10-21-18(23)19(24)22-12-15-13-27-20(28-15)8-3-4-9-20/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyJWXACGGTFJYCEP-UHFFFAOYSA-N
XLogP1.16
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 7646088
N'-(3,4-dimethoxyphenyl)-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
CID 18584032
N'-(3,4-dimethoxyphenyl)-N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide
CID 7423674
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide
CID 7645804
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2,6-dimethoxybenzamide
CID 41412128
N'-[(4-chlorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
CID 18583975
N'-(2-acetamidoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 108506297
N'-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 4550942
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2250640
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110037029
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(3-methoxyphenyl)ethyl]oxamide
CID 108985428

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide (CID 16803906) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide is COc1ccc(CCNC(=O)C(=O)NCC2COC3(CCCC3)O2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide?
The InChIKey is JWXACGGTFJYCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-25-16-6-5-14(11-17(16)26-2)7-10-21-18(23)19(24)22-12-15-13-27-20(28-15)8-3-4-9-20/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide has a molecular weight of 392.45 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide is sourced from PubChem (CID 16803906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).