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

C17H21ClN2O4 — CID 7423611

IUPACN'-(3-chlorophenyl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide
SMILESO=C(NC[C@H]1COC2(CCCCC2)O1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H21ClN2O4/c18-12-5-4-6-13(9-12)20-16(22)15(21)19-10-14-11-23-17(24-14)7-2-1-3-8-17/h4-6,9,14H,1-3,7-8,10-11H2,(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyKGUYYOKQPTVNNA-AWEZNQCLSA-N
MW352.82 g/mol
LogP2.47
Rot. Bonds3

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

N'-(3-chlorophenyl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide (PubChem CID 7423611) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is N'-(3-chlorophenyl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(3-chlorophenyl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide
PubChem CID7423611
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC NameN'-(3-chlorophenyl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide
SMILESO=C(NC[C@H]1COC2(CCCCC2)O1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H21ClN2O4/c18-12-5-4-6-13(9-12)20-16(22)15(21)19-10-14-11-23-17(24-14)7-2-1-3-8-17/h4-6,9,14H,1-3,7-8,10-11H2,(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyKGUYYOKQPTVNNA-AWEZNQCLSA-N
XLogP2.47
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.47
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'-(4-chlorophenyl)-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)oxamide
CID 18583871
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N'-(3-methylphenyl)oxamide
CID 7423612
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(3-methylphenyl)oxamide
CID 7423725
N'-(4-acetamidophenyl)-N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide
CID 7423650
3-chloro-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide
CID 41412155
N'-(3,4-dimethoxyphenyl)-N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide
CID 7423674
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
CID 18584028
N'-[4-(dimethylamino)phenyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide
CID 7647171
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'-(3-chlorophenyl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide?
The IUPAC name of N'-(3-chlorophenyl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide (CID 7423611) is N'-(3-chlorophenyl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide.
What is the SMILES notation for N'-(3-chlorophenyl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide?
The canonical SMILES for N'-(3-chlorophenyl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide is O=C(NC[C@H]1COC2(CCCCC2)O1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N'-(3-chlorophenyl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide?
The InChIKey is KGUYYOKQPTVNNA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c18-12-5-4-6-13(9-12)20-16(22)15(21)19-10-14-11-23-17(24-14)7-2-1-3-8-17/h4-6,9,14H,1-3,7-8,10-11H2,(H,19,21)(H,20,22)/t14-/m0/s1.
What are the key properties of N'-(3-chlorophenyl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide?
N'-(3-chlorophenyl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide has a molecular weight of 352.82 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chlorophenyl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide is sourced from PubChem (CID 7423611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).