N'-(2-chlorophenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]oxamide

C21H23ClN2O4 — CID 27452218

IUPACN'-(2-chlorophenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]oxamide
SMILESCOc1ccc(C2(CNC(=O)C(=O)Nc3ccccc3Cl)CCOCC2)cc1
InChIInChI=1S/C21H23ClN2O4/c1-27-16-8-6-15(7-9-16)21(10-12-28-13-11-21)14-23-19(25)20(26)24-18-5-3-2-4-17(18)22/h2-9H,10-14H2,1H3,(H,23,25)(H,24,26)
InChIKeyKPUFXLOVOHNSTR-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.15
Rot. Bonds5

About N'-(2-chlorophenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]oxamide

N'-(2-chlorophenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]oxamide (PubChem CID 27452218) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is N'-(2-chlorophenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(2-chlorophenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]oxamide
PubChem CID27452218
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC NameN'-(2-chlorophenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]oxamide
SMILESCOc1ccc(C2(CNC(=O)C(=O)Nc3ccccc3Cl)CCOCC2)cc1
InChIInChI=1S/C21H23ClN2O4/c1-27-16-8-6-15(7-9-16)21(10-12-28-13-11-21)14-23-19(25)20(26)24-18-5-3-2-4-17(18)22/h2-9H,10-14H2,1H3,(H,23,25)(H,24,26)
InChIKeyKPUFXLOVOHNSTR-UHFFFAOYSA-N
XLogP3.15
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.15
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'-(2-methoxyphenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]oxamide
CID 7647050
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-(4-propan-2-ylphenyl)oxamide
CID 27452245
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 27453070
1-(2-fluorophenyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]urea
CID 47071711
N'-(4-fluorophenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]oxamide
CID 23606974
2-chloro-6-fluoro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27448939
4-chloro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 40617546
5-chloro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]furan-2-carboxamide
CID 86836755
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-phenylpropanamide
CID 27448950
5-bromo-2-chloro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27448908
1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)oxan-4-yl]methyl]urea
CID 75538687
2-(4-methoxyphenoxy)-N-[(4-phenyloxan-4-yl)methyl]propanamide
CID 133228915

Frequently Asked Questions

What is the IUPAC name of N'-(2-chlorophenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]oxamide?
The IUPAC name of N'-(2-chlorophenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]oxamide (CID 27452218) is N'-(2-chlorophenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]oxamide.
What is the SMILES notation for N'-(2-chlorophenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]oxamide?
The canonical SMILES for N'-(2-chlorophenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]oxamide is COc1ccc(C2(CNC(=O)C(=O)Nc3ccccc3Cl)CCOCC2)cc1.
What is the InChIKey of N'-(2-chlorophenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]oxamide?
The InChIKey is KPUFXLOVOHNSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-27-16-8-6-15(7-9-16)21(10-12-28-13-11-21)14-23-19(25)20(26)24-18-5-3-2-4-17(18)22/h2-9H,10-14H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N'-(2-chlorophenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]oxamide?
N'-(2-chlorophenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]oxamide has a molecular weight of 402.88 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chlorophenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]oxamide is sourced from PubChem (CID 27452218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).