3-(N-diethoxyphosphorylanilino)butan-2-one

C14H22NO4P — CID 101459765

IUPAC3-(N-diethoxyphosphorylanilino)butan-2-one
SMILESCCOP(=O)(OCC)N(c1ccccc1)C(C)C(C)=O
InChIInChI=1S/C14H22NO4P/c1-5-18-20(17,19-6-2)15(12(3)13(4)16)14-10-8-7-9-11-14/h7-12H,5-6H2,1-4H3
InChIKeyHVPDPHVFQGSICE-UHFFFAOYSA-N
MW299.31 g/mol
LogP3.65
Rot. Bonds8

About 3-(N-diethoxyphosphorylanilino)butan-2-one

3-(N-diethoxyphosphorylanilino)butan-2-one (PubChem CID 101459765) has the molecular formula C14H22NO4P and a molecular weight of 299.31 g/mol. Its IUPAC name is 3-(N-diethoxyphosphorylanilino)butan-2-one.

Molecular Properties

Compound Name3-(N-diethoxyphosphorylanilino)butan-2-one
PubChem CID101459765
Molecular FormulaC14H22NO4P
Molecular Weight299.31 g/mol
Exact Mass299.13
IUPAC Name3-(N-diethoxyphosphorylanilino)butan-2-one
SMILESCCOP(=O)(OCC)N(c1ccccc1)C(C)C(C)=O
InChIInChI=1S/C14H22NO4P/c1-5-18-20(17,19-6-2)15(12(3)13(4)16)14-10-8-7-9-11-14/h7-12H,5-6H2,1-4H3
InChIKeyHVPDPHVFQGSICE-UHFFFAOYSA-N
XLogP3.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one
CID 123983388
2-(N-phosphonoanilino)propanoic acid
CID 138544038
2-[diethoxyphosphoryl(methyl)amino]-1-phenylpropan-1-ol
CID 66624386
N-diethoxyphosphoryl-1,1,1-trifluoro-N-phenylmethanesulfonamide
CID 10498785
N-[[ethoxy(methyl)phosphoryl]methyl]-N-methylaniline
CID 139617571
(2S)-2-[[ethoxy(phenyl)phosphoryl]amino]-3-methylbutanoic acid
CID 71426419
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
2-[ethoxy(phenyl)phosphoryl]-1-phenylethanone
CID 929448
3-ethoxy-1,1-diphenylurea
CID 162373128
3-[ethoxy(methyl)phosphoryl]butan-2-one
CID 88588834
4-(2-diethoxyphosphorylethyl)-N,N-diphenylaniline
CID 170420991
3-[ethoxy(phenyl)phosphoryl]propanamide
CID 132529059

Frequently Asked Questions

What is the IUPAC name of 3-(N-diethoxyphosphorylanilino)butan-2-one?
The IUPAC name of 3-(N-diethoxyphosphorylanilino)butan-2-one (CID 101459765) is 3-(N-diethoxyphosphorylanilino)butan-2-one.
What is the SMILES notation for 3-(N-diethoxyphosphorylanilino)butan-2-one?
The canonical SMILES for 3-(N-diethoxyphosphorylanilino)butan-2-one is CCOP(=O)(OCC)N(c1ccccc1)C(C)C(C)=O.
What is the InChIKey of 3-(N-diethoxyphosphorylanilino)butan-2-one?
The InChIKey is HVPDPHVFQGSICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO4P/c1-5-18-20(17,19-6-2)15(12(3)13(4)16)14-10-8-7-9-11-14/h7-12H,5-6H2,1-4H3.
What are the key properties of 3-(N-diethoxyphosphorylanilino)butan-2-one?
3-(N-diethoxyphosphorylanilino)butan-2-one has a molecular weight of 299.31 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-diethoxyphosphorylanilino)butan-2-one is sourced from PubChem (CID 101459765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).