7-[diphenoxyphosphorylmethyl(methyl)amino]heptan-2-one

C21H28NO4P — CID 164745904

IUPAC7-[diphenoxyphosphorylmethyl(methyl)amino]heptan-2-one
SMILESCC(=O)CCCCCN(C)CP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H28NO4P/c1-19(23)12-6-5-11-17-22(2)18-27(24,25-20-13-7-3-8-14-20)26-21-15-9-4-10-16-21/h3-4,7-10,13-16H,5-6,11-12,17-18H2,1-2H3
InChIKeyYXYWYSFQVCTUQP-UHFFFAOYSA-N
MW389.43 g/mol
LogP5.38
Rot. Bonds12

About 7-[diphenoxyphosphorylmethyl(methyl)amino]heptan-2-one

7-[diphenoxyphosphorylmethyl(methyl)amino]heptan-2-one (PubChem CID 164745904) has the molecular formula C21H28NO4P and a molecular weight of 389.43 g/mol. Its IUPAC name is 7-[diphenoxyphosphorylmethyl(methyl)amino]heptan-2-one.

Molecular Properties

Compound Name7-[diphenoxyphosphorylmethyl(methyl)amino]heptan-2-one
PubChem CID164745904
Molecular FormulaC21H28NO4P
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC Name7-[diphenoxyphosphorylmethyl(methyl)amino]heptan-2-one
SMILESCC(=O)CCCCCN(C)CP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H28NO4P/c1-19(23)12-6-5-11-17-22(2)18-27(24,25-20-13-7-3-8-14-20)26-21-15-9-4-10-16-21/h3-4,7-10,13-16H,5-6,11-12,17-18H2,1-2H3
InChIKeyYXYWYSFQVCTUQP-UHFFFAOYSA-N
XLogP5.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.43
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl-[[methyl(6-oxoheptyl)amino]methyl]phosphinic acid
CID 165011918
anisole;hexadecan-2-one
CID 167511071
1-phenyloctadecane-1,17-dione
CID 70545901
1-phenyldodecane-1,11-dione
CID 13147766
6-[methyl(pyridin-2-ylmethyl)amino]hexan-2-one
CID 62051224
[hydroxy(phenoxy)phosphoryl] octadecanoate
CID 174873653
N-(8-oxononyl)-2-phenoxyacetamide
CID 157092159
1-phenylheptane-1,6-dione
CID 11333176
6-[methyl-[(4-methylphenyl)methyl]amino]hexan-2-one
CID 62050969
N,N-dimethyl-6-phenoxyhexanamide
CID 142596913
1,2-diphenylethane-1,2-dione;N-ethyl-N-methylhexan-1-amine
CID 69013221
benzyl 12-oxotridecanoate
CID 21035822

Frequently Asked Questions

What is the IUPAC name of 7-[diphenoxyphosphorylmethyl(methyl)amino]heptan-2-one?
The IUPAC name of 7-[diphenoxyphosphorylmethyl(methyl)amino]heptan-2-one (CID 164745904) is 7-[diphenoxyphosphorylmethyl(methyl)amino]heptan-2-one.
What is the SMILES notation for 7-[diphenoxyphosphorylmethyl(methyl)amino]heptan-2-one?
The canonical SMILES for 7-[diphenoxyphosphorylmethyl(methyl)amino]heptan-2-one is CC(=O)CCCCCN(C)CP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 7-[diphenoxyphosphorylmethyl(methyl)amino]heptan-2-one?
The InChIKey is YXYWYSFQVCTUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NO4P/c1-19(23)12-6-5-11-17-22(2)18-27(24,25-20-13-7-3-8-14-20)26-21-15-9-4-10-16-21/h3-4,7-10,13-16H,5-6,11-12,17-18H2,1-2H3.
What are the key properties of 7-[diphenoxyphosphorylmethyl(methyl)amino]heptan-2-one?
7-[diphenoxyphosphorylmethyl(methyl)amino]heptan-2-one has a molecular weight of 389.43 g/mol, XLogP of 5.38, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[diphenoxyphosphorylmethyl(methyl)amino]heptan-2-one is sourced from PubChem (CID 164745904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).