N'-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide

C20H28N2O5 — CID 7646088

IUPACN'-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NC[C@H]2COC3(CCCCC3)O2)cc1
InChIInChI=1S/C20H28N2O5/c1-25-16-7-5-15(6-8-16)9-12-21-18(23)19(24)22-13-17-14-26-20(27-17)10-3-2-4-11-20/h5-8,17H,2-4,9-14H2,1H3,(H,21,23)(H,22,24)/t17-/m0/s1
InChIKeyVOXRHMVQYYCRAD-KRWDZBQOSA-N
MW376.45 g/mol
LogP1.55
Rot. Bonds6

About N'-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide

N'-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide (PubChem CID 7646088) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is N'-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
PubChem CID7646088
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC NameN'-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NC[C@H]2COC3(CCCCC3)O2)cc1
InChIInChI=1S/C20H28N2O5/c1-25-16-7-5-15(6-8-16)9-12-21-18(23)19(24)22-13-17-14-26-20(27-17)10-3-2-4-11-20/h5-8,17H,2-4,9-14H2,1H3,(H,21,23)(H,22,24)/t17-/m0/s1
InChIKeyVOXRHMVQYYCRAD-KRWDZBQOSA-N
XLogP1.55
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[(4-methoxyphenyl)methyl]oxamide
CID 7645804
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
CID 16803906
2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110037029
2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037082
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide
CID 7646917
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-N'-(2-methoxyphenyl)oxamide
CID 18583883
N'-(4-acetamidophenyl)-N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide
CID 7423650
N'-[(4-chlorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
CID 18583975
N'-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-N-methyloxamide
CID 18583865
N'-(3,4-dimethoxyphenyl)-N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide
CID 7423674
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-N'-(2-methoxy-5-methylphenyl)oxamide
CID 18583889
N'-(3,4-dimethoxyphenyl)-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
CID 18584032

Frequently Asked Questions

What is the IUPAC name of N'-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide?
The IUPAC name of N'-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide (CID 7646088) is N'-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide.
What is the SMILES notation for N'-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide?
The canonical SMILES for N'-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide is COc1ccc(CCNC(=O)C(=O)NC[C@H]2COC3(CCCCC3)O2)cc1.
What is the InChIKey of N'-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide?
The InChIKey is VOXRHMVQYYCRAD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-25-16-7-5-15(6-8-16)9-12-21-18(23)19(24)22-13-17-14-26-20(27-17)10-3-2-4-11-20/h5-8,17H,2-4,9-14H2,1H3,(H,21,23)(H,22,24)/t17-/m0/s1.
What are the key properties of N'-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide?
N'-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide has a molecular weight of 376.45 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide is sourced from PubChem (CID 7646088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).