2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide

C14H21ClNO4P — CID 15495992

IUPAC2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide
SMILESCCOP(=O)(OCC)C(NC(=O)C(C)Cl)c1ccccc1
InChIInChI=1S/C14H21ClNO4P/c1-4-19-21(18,20-5-2)14(16-13(17)11(3)15)12-9-7-6-8-10-12/h6-11,14H,4-5H2,1-3H3,(H,16,17)
InChIKeyLKPXLQCNPLZPSD-UHFFFAOYSA-N
MW333.75 g/mol
LogP3.69
Rot. Bonds8

About 2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide

2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide (PubChem CID 15495992) has the molecular formula C14H21ClNO4P and a molecular weight of 333.75 g/mol. Its IUPAC name is 2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide
PubChem CID15495992
Molecular FormulaC14H21ClNO4P
Molecular Weight333.75 g/mol
Exact Mass333.09
IUPAC Name2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide
SMILESCCOP(=O)(OCC)C(NC(=O)C(C)Cl)c1ccccc1
InChIInChI=1S/C14H21ClNO4P/c1-4-19-21(18,20-5-2)14(16-13(17)11(3)15)12-9-7-6-8-10-12/h6-11,14H,4-5H2,1-3H3,(H,16,17)
InChIKeyLKPXLQCNPLZPSD-UHFFFAOYSA-N
XLogP3.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[diethoxyphosphoryl(phenyl)methyl]benzohydrazide
CID 14923152
N-[(R)-diethoxyphosphoryl(phenyl)methyl]-4-fluorobenzamide
CID 2324721
N-[dipropoxyphosphoryl(phenyl)methyl]-2,2-dimethylpropanamide
CID 5162766
1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea
CID 4037249
1-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 2319972
(2S)-N-benzhydryl-2-chloropropanamide
CID 2113355
1-diethoxyphosphoryl-N-diphenoxyphosphoryl-1-phenylmethanamine
CID 23415563
(2R)-2-chloro-N-[(1S)-1-phenylbutyl]propanamide
CID 2466708
N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline
CID 102431976
2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline
CID 132583108
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
2-(2,4-dichlorophenoxy)-N-[dipropoxyphosphoryl(phenyl)methyl]acetamide
CID 3663558

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide?
The IUPAC name of 2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide (CID 15495992) is 2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide.
What is the SMILES notation for 2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide?
The canonical SMILES for 2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide is CCOP(=O)(OCC)C(NC(=O)C(C)Cl)c1ccccc1.
What is the InChIKey of 2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide?
The InChIKey is LKPXLQCNPLZPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClNO4P/c1-4-19-21(18,20-5-2)14(16-13(17)11(3)15)12-9-7-6-8-10-12/h6-11,14H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide?
2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide has a molecular weight of 333.75 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide is sourced from PubChem (CID 15495992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).