2-benzoyl-4,4-bis(diethoxyphosphoryl)-N-pyridin-3-ylbutanamide

C24H34N2O8P2 — CID 54522774

IUPAC2-benzoyl-4,4-bis(diethoxyphosphoryl)-N-pyridin-3-ylbutanamide
SMILESCCOP(=O)(OCC)C(CC(C(=O)Nc1cccnc1)C(=O)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C24H34N2O8P2/c1-5-31-35(29,32-6-2)22(36(30,33-7-3)34-8-4)17-21(23(27)19-13-10-9-11-14-19)24(28)26-20-15-12-16-25-18-20/h9-16,18,21-22H,5-8,17H2,1-4H3,(H,26,28)
InChIKeyYQZVOYWVEHDWGH-UHFFFAOYSA-N
MW540.49 g/mol
LogP5.77
Rot. Bonds16

About 2-benzoyl-4,4-bis(diethoxyphosphoryl)-N-pyridin-3-ylbutanamide

2-benzoyl-4,4-bis(diethoxyphosphoryl)-N-pyridin-3-ylbutanamide (PubChem CID 54522774) has the molecular formula C24H34N2O8P2 and a molecular weight of 540.49 g/mol. Its IUPAC name is 2-benzoyl-4,4-bis(diethoxyphosphoryl)-N-pyridin-3-ylbutanamide.

Molecular Properties

Compound Name2-benzoyl-4,4-bis(diethoxyphosphoryl)-N-pyridin-3-ylbutanamide
PubChem CID54522774
Molecular FormulaC24H34N2O8P2
Molecular Weight540.49 g/mol
Exact Mass540.18
IUPAC Name2-benzoyl-4,4-bis(diethoxyphosphoryl)-N-pyridin-3-ylbutanamide
SMILESCCOP(=O)(OCC)C(CC(C(=O)Nc1cccnc1)C(=O)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C24H34N2O8P2/c1-5-31-35(29,32-6-2)22(36(30,33-7-3)34-8-4)17-21(23(27)19-13-10-9-11-14-19)24(28)26-20-15-12-16-25-18-20/h9-16,18,21-22H,5-8,17H2,1-4H3,(H,26,28)
InChIKeyYQZVOYWVEHDWGH-UHFFFAOYSA-N
XLogP5.77
TPSA130.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-benzoyl-N'-(3,4-dimethylphenyl)-N-pyridin-3-ylbutanediamide
CID 2434239
methyl 2-(pyridin-3-ylcarbamoyl)butanoate
CID 115187840
4,4-bis(diethoxyphosphoryl)-1-pyridin-3-ylbutan-1-one
CID 10454847
(2S)-2-methoxy-2-phenyl-N-pyridin-3-ylacetamide
CID 51604927
N-pyridin-3-ylbenzamide;dihydrochloride
CID 174671785
2-(2-methylphenoxy)-N-pyridin-3-ylbutanamide
CID 46771486
methyl 4-anilino-3-benzoyl-4-oxobutanoate
CID 138319873
(2S)-2-hydroxy-2-phenyl-N-pyridin-3-ylacetamide
CID 118541599
2-benzoyl-N-phenylheptanamide
CID 87965233
methyl N-[(1S)-1-diethoxyphosphoryl-2-oxo-2-phenylethyl]carbamate
CID 2133146
2-cyclopropyl-2-diethoxyphosphoryl-N-phenylacetamide
CID 155931459
ethyl 2-diethoxyphosphoryl-2-(phenylcarbamoylamino)acetate
CID 4210354

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-4,4-bis(diethoxyphosphoryl)-N-pyridin-3-ylbutanamide?
The IUPAC name of 2-benzoyl-4,4-bis(diethoxyphosphoryl)-N-pyridin-3-ylbutanamide (CID 54522774) is 2-benzoyl-4,4-bis(diethoxyphosphoryl)-N-pyridin-3-ylbutanamide.
What is the SMILES notation for 2-benzoyl-4,4-bis(diethoxyphosphoryl)-N-pyridin-3-ylbutanamide?
The canonical SMILES for 2-benzoyl-4,4-bis(diethoxyphosphoryl)-N-pyridin-3-ylbutanamide is CCOP(=O)(OCC)C(CC(C(=O)Nc1cccnc1)C(=O)c1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of 2-benzoyl-4,4-bis(diethoxyphosphoryl)-N-pyridin-3-ylbutanamide?
The InChIKey is YQZVOYWVEHDWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O8P2/c1-5-31-35(29,32-6-2)22(36(30,33-7-3)34-8-4)17-21(23(27)19-13-10-9-11-14-19)24(28)26-20-15-12-16-25-18-20/h9-16,18,21-22H,5-8,17H2,1-4H3,(H,26,28).
What are the key properties of 2-benzoyl-4,4-bis(diethoxyphosphoryl)-N-pyridin-3-ylbutanamide?
2-benzoyl-4,4-bis(diethoxyphosphoryl)-N-pyridin-3-ylbutanamide has a molecular weight of 540.49 g/mol, XLogP of 5.77, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-4,4-bis(diethoxyphosphoryl)-N-pyridin-3-ylbutanamide is sourced from PubChem (CID 54522774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).