N-butyl-N'-[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]oxamide

C24H31N2O5P — CID 146277873

IUPACN-butyl-N'-[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]oxamide
SMILESCCCCNC(=O)C(=O)Nc1c(C)cc(C)c(C(=O)P(=O)(OCC)c2ccccc2)c1C
InChIInChI=1S/C24H31N2O5P/c1-6-8-14-25-22(27)23(28)26-21-17(4)15-16(3)20(18(21)5)24(29)32(30,31-7-2)19-12-10-9-11-13-19/h9-13,15H,6-8,14H2,1-5H3,(H,25,27)(H,26,28)
InChIKeyPPSSZGINBKWTOI-UHFFFAOYSA-N
MW458.50 g/mol
LogP4.25
Rot. Bonds9

About N-butyl-N'-[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]oxamide

N-butyl-N'-[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]oxamide (PubChem CID 146277873) has the molecular formula C24H31N2O5P and a molecular weight of 458.50 g/mol. Its IUPAC name is N-butyl-N'-[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]oxamide.

Molecular Properties

Compound NameN-butyl-N'-[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]oxamide
PubChem CID146277873
Molecular FormulaC24H31N2O5P
Molecular Weight458.50 g/mol
Exact Mass458.20
IUPAC NameN-butyl-N'-[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]oxamide
SMILESCCCCNC(=O)C(=O)Nc1c(C)cc(C)c(C(=O)P(=O)(OCC)c2ccccc2)c1C
InChIInChI=1S/C24H31N2O5P/c1-6-8-14-25-22(27)23(28)26-21-17(4)15-16(3)20(18(21)5)24(29)32(30,31-7-2)19-12-10-9-11-13-19/h9-13,15H,6-8,14H2,1-5H3,(H,25,27)(H,26,28)
InChIKeyPPSSZGINBKWTOI-UHFFFAOYSA-N
XLogP4.25
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-ethoxyacetamide
CID 177063113
[ethoxy(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone;[methoxy(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 161461233
[ethoxy(phenyl)phosphoryl]-(2,4,5-trimethylphenyl)methanone
CID 171613029
N-butyl-N'-phenyloxamide
CID 2290889
N-dodecyl-N'-(2,4,6-trimethylphenyl)oxamide
CID 3100446
1-butyl-3-[phenyl(phenylmethoxy)phosphoryl]urea
CID 125498774
N-butyl-N'-(2-hydroxyphenyl)oxamide
CID 108505091
N-butyl-N'-[(2-methylphenyl)methyl]oxamide
CID 2174476
N-butyl-N'-(2-methoxyphenyl)oxamide
CID 2247832
N-butyl-N'-[(Z)-[3-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126164329
(2,4-dichloro-3-diphenylphosphorylcarbonylphenyl)-phenylmethanone;(3-diphenylphosphorylcarbonyl-2,4-dimethoxyphenyl)-phenylmethanone;(3-diphenylphosphorylcarbonyl-2,4-dimethylphenyl)-phenylmethanone;(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-phenylmethanone;[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4-dimethylphenyl]-phenylmethanone;[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]-phenylmethanone
CID 159553468
4-[(2-anilinoacetyl)amino]-N-butylbenzamide
CID 54810364

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]oxamide?
The IUPAC name of N-butyl-N'-[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]oxamide (CID 146277873) is N-butyl-N'-[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]oxamide.
What is the SMILES notation for N-butyl-N'-[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]oxamide?
The canonical SMILES for N-butyl-N'-[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]oxamide is CCCCNC(=O)C(=O)Nc1c(C)cc(C)c(C(=O)P(=O)(OCC)c2ccccc2)c1C.
What is the InChIKey of N-butyl-N'-[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]oxamide?
The InChIKey is PPSSZGINBKWTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N2O5P/c1-6-8-14-25-22(27)23(28)26-21-17(4)15-16(3)20(18(21)5)24(29)32(30,31-7-2)19-12-10-9-11-13-19/h9-13,15H,6-8,14H2,1-5H3,(H,25,27)(H,26,28).
What are the key properties of N-butyl-N'-[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]oxamide?
N-butyl-N'-[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]oxamide has a molecular weight of 458.50 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]oxamide is sourced from PubChem (CID 146277873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).