N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-N'-[3-(4-chlorophenyl)cyclobutyl]oxamide

C24H26BrClN2O3 — CID 166332734

IUPACN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-N'-[3-(4-chlorophenyl)cyclobutyl]oxamide
SMILESO=C(NCC1(c2cccc(Br)c2)CCOCC1)C(=O)NC1CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H26BrClN2O3/c25-19-3-1-2-18(14-19)24(8-10-31-11-9-24)15-27-22(29)23(30)28-21-12-17(13-21)16-4-6-20(26)7-5-16/h1-7,14,17,21H,8-13,15H2,(H,27,29)(H,28,30)
InChIKeyOMXYFYFFGDRZPD-UHFFFAOYSA-N
MW505.84 g/mol
LogP4.33
Rot. Bonds5

About N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-N'-[3-(4-chlorophenyl)cyclobutyl]oxamide

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-N'-[3-(4-chlorophenyl)cyclobutyl]oxamide (PubChem CID 166332734) has the molecular formula C24H26BrClN2O3 and a molecular weight of 505.84 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-N'-[3-(4-chlorophenyl)cyclobutyl]oxamide.

Molecular Properties

Compound NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-N'-[3-(4-chlorophenyl)cyclobutyl]oxamide
PubChem CID166332734
Molecular FormulaC24H26BrClN2O3
Molecular Weight505.84 g/mol
Exact Mass504.08
IUPAC NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-N'-[3-(4-chlorophenyl)cyclobutyl]oxamide
SMILESO=C(NCC1(c2cccc(Br)c2)CCOCC1)C(=O)NC1CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H26BrClN2O3/c25-19-3-1-2-18(14-19)24(8-10-31-11-9-24)15-27-22(29)23(30)28-21-12-17(13-21)16-4-6-20(26)7-5-16/h1-7,14,17,21H,8-13,15H2,(H,27,29)(H,28,30)
InChIKeyOMXYFYFFGDRZPD-UHFFFAOYSA-N
XLogP4.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.84
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-2-fluorobenzamide
CID 55865048
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide
CID 60524831
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
CID 47060857
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-1-benzofuran-2-carboxamide
CID 55862229
(2R)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]propanamide
CID 119297793
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]morpholine-3-carboxamide
CID 119738787
N'-[3-(4-chlorophenyl)cyclobutyl]-N-[(1-methylsulfinylcyclopropyl)methyl]oxamide
CID 166211691
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119738816
5-bromo-2-chloro-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]benzamide
CID 27449067
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-cyclopropylmethanamine
CID 119110407
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119738802
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide
CID 60535695

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-N'-[3-(4-chlorophenyl)cyclobutyl]oxamide?
The IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-N'-[3-(4-chlorophenyl)cyclobutyl]oxamide (CID 166332734) is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-N'-[3-(4-chlorophenyl)cyclobutyl]oxamide.
What is the SMILES notation for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-N'-[3-(4-chlorophenyl)cyclobutyl]oxamide?
The canonical SMILES for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-N'-[3-(4-chlorophenyl)cyclobutyl]oxamide is O=C(NCC1(c2cccc(Br)c2)CCOCC1)C(=O)NC1CC(c2ccc(Cl)cc2)C1.
What is the InChIKey of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-N'-[3-(4-chlorophenyl)cyclobutyl]oxamide?
The InChIKey is OMXYFYFFGDRZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClN2O3/c25-19-3-1-2-18(14-19)24(8-10-31-11-9-24)15-27-22(29)23(30)28-21-12-17(13-21)16-4-6-20(26)7-5-16/h1-7,14,17,21H,8-13,15H2,(H,27,29)(H,28,30).
What are the key properties of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-N'-[3-(4-chlorophenyl)cyclobutyl]oxamide?
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-N'-[3-(4-chlorophenyl)cyclobutyl]oxamide has a molecular weight of 505.84 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-N'-[3-(4-chlorophenyl)cyclobutyl]oxamide is sourced from PubChem (CID 166332734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).