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

C17H21ClN2O4 — CID 18583975

IUPACN'-[(4-chlorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
SMILESO=C(NCc1ccc(Cl)cc1)C(=O)NCC1COC2(CCCC2)O1
InChIInChI=1S/C17H21ClN2O4/c18-13-5-3-12(4-6-13)9-19-15(21)16(22)20-10-14-11-23-17(24-14)7-1-2-8-17/h3-6,14H,1-2,7-11H2,(H,19,21)(H,20,22)
InChIKeyRTBDENCEKQXTFE-UHFFFAOYSA-N
MW352.82 g/mol
LogP1.76
Rot. Bonds4

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

N'-[(4-chlorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide (PubChem CID 18583975) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is N'-[(4-chlorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(4-chlorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
PubChem CID18583975
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC NameN'-[(4-chlorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
SMILESO=C(NCc1ccc(Cl)cc1)C(=O)NCC1COC2(CCCC2)O1
InChIInChI=1S/C17H21ClN2O4/c18-13-5-3-12(4-6-13)9-19-15(21)16(22)20-10-14-11-23-17(24-14)7-1-2-8-17/h3-6,14H,1-2,7-11H2,(H,19,21)(H,20,22)
InChIKeyRTBDENCEKQXTFE-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N'-[(4-chlorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide?
The IUPAC name of N'-[(4-chlorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide (CID 18583975) is N'-[(4-chlorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide.
What is the SMILES notation for N'-[(4-chlorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide?
The canonical SMILES for N'-[(4-chlorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide is O=C(NCc1ccc(Cl)cc1)C(=O)NCC1COC2(CCCC2)O1.
What is the InChIKey of N'-[(4-chlorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide?
The InChIKey is RTBDENCEKQXTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c18-13-5-3-12(4-6-13)9-19-15(21)16(22)20-10-14-11-23-17(24-14)7-1-2-8-17/h3-6,14H,1-2,7-11H2,(H,19,21)(H,20,22).
What are the key properties of N'-[(4-chlorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide?
N'-[(4-chlorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)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'-[(4-chlorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide is sourced from PubChem (CID 18583975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).