N'-[(2-chlorophenyl)methyl]-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide

C17H21ClN2O4 — CID 7647092

IUPACN'-[(2-chlorophenyl)methyl]-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide
SMILESO=C(NCc1ccccc1Cl)C(=O)NC[C@H]1COC2(CCCC2)O1
InChIInChI=1S/C17H21ClN2O4/c18-14-6-2-1-5-12(14)9-19-15(21)16(22)20-10-13-11-23-17(24-13)7-3-4-8-17/h1-2,5-6,13H,3-4,7-11H2,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyGZXKUZWFHGJTOY-ZDUSSCGKSA-N
MW352.82 g/mol
LogP1.76
Rot. Bonds4

About N'-[(2-chlorophenyl)methyl]-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide

N'-[(2-chlorophenyl)methyl]-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide (PubChem CID 7647092) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is N'-[(2-chlorophenyl)methyl]-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(2-chlorophenyl)methyl]-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide
PubChem CID7647092
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC NameN'-[(2-chlorophenyl)methyl]-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide
SMILESO=C(NCc1ccccc1Cl)C(=O)NC[C@H]1COC2(CCCC2)O1
InChIInChI=1S/C17H21ClN2O4/c18-14-6-2-1-5-12(14)9-19-15(21)16(22)20-10-13-11-23-17(24-13)7-3-4-8-17/h1-2,5-6,13H,3-4,7-11H2,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyGZXKUZWFHGJTOY-ZDUSSCGKSA-N
XLogP1.76
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 51.76
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-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(furan-2-ylmethyl)oxamide
CID 7646991
N'-(4-chlorophenyl)-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)oxamide
CID 18583871
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-N'-(pyridin-4-ylmethyl)oxamide
CID 16955838
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(2-fluorophenyl)oxamide
CID 7423731
N'-(3-chloro-4-fluorophenyl)-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide
CID 7423776
2-(4-chlorophenyl)-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)acetamide
CID 18583785
4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzamide
CID 18583938
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide
CID 7645804
N'-(4-acetamidophenyl)-N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide
CID 7423650
N'-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-N-methyloxamide
CID 18583865
N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-propan-2-yloxamide
CID 7647064
3-chloro-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide
CID 41412155

Frequently Asked Questions

What is the IUPAC name of N'-[(2-chlorophenyl)methyl]-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide?
The IUPAC name of N'-[(2-chlorophenyl)methyl]-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide (CID 7647092) is N'-[(2-chlorophenyl)methyl]-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide.
What is the SMILES notation for N'-[(2-chlorophenyl)methyl]-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide?
The canonical SMILES for N'-[(2-chlorophenyl)methyl]-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide is O=C(NCc1ccccc1Cl)C(=O)NC[C@H]1COC2(CCCC2)O1.
What is the InChIKey of N'-[(2-chlorophenyl)methyl]-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide?
The InChIKey is GZXKUZWFHGJTOY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c18-14-6-2-1-5-12(14)9-19-15(21)16(22)20-10-13-11-23-17(24-13)7-3-4-8-17/h1-2,5-6,13H,3-4,7-11H2,(H,19,21)(H,20,22)/t13-/m0/s1.
What are the key properties of N'-[(2-chlorophenyl)methyl]-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide?
N'-[(2-chlorophenyl)methyl]-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide has a molecular weight of 352.82 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-chlorophenyl)methyl]-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide is sourced from PubChem (CID 7647092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).