ethyl N-(1-adamantyl)-3-diethoxyphosphorylpropanimidate

C19H34NO4P — CID 101258967

IUPACethyl N-(1-adamantyl)-3-diethoxyphosphorylpropanimidate
SMILESCCO/C(CCP(=O)(OCC)OCC)=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H34NO4P/c1-4-22-18(7-8-25(21,23-5-2)24-6-3)20-19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,4-14H2,1-3H3/b20-18-
InChIKeyZIYGHXCNUGDOQB-ZZEZOPTASA-N
MW371.46 g/mol
LogP5.05
Rot. Bonds9

About ethyl N-(1-adamantyl)-3-diethoxyphosphorylpropanimidate

ethyl N-(1-adamantyl)-3-diethoxyphosphorylpropanimidate (PubChem CID 101258967) has the molecular formula C19H34NO4P and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl N-(1-adamantyl)-3-diethoxyphosphorylpropanimidate.

Molecular Properties

Compound Nameethyl N-(1-adamantyl)-3-diethoxyphosphorylpropanimidate
PubChem CID101258967
Molecular FormulaC19H34NO4P
Molecular Weight371.46 g/mol
Exact Mass371.22
IUPAC Nameethyl N-(1-adamantyl)-3-diethoxyphosphorylpropanimidate
SMILESCCO/C(CCP(=O)(OCC)OCC)=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H34NO4P/c1-4-22-18(7-8-25(21,23-5-2)24-6-3)20-19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,4-14H2,1-3H3/b20-18-
InChIKeyZIYGHXCNUGDOQB-ZZEZOPTASA-N
XLogP5.05
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,5-bis(diethoxyphosphoryl)pentan-3-one
CID 12030147
ethyl N-acetyl-2-(1-adamantyl)ethanimidate
CID 15506713
ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate
CID 131843980
4-diethoxyphosphoryl-1-hydroxybutan-2-one
CID 11009594
ethyl 5-diethoxyphosphorylpentanoate
CID 2773707
methyl N-(1-adamantyl)-3,3-dimethylbutanimidate
CID 98127220
2-diethoxyphosphorylethanamine;hydrochloride
CID 21435836
diethyl 2-(2-diethoxyphosphorylethyl)propanedioate
CID 174999001
sodium diethoxyphosphorylmethanol
CID 22274944
4-(1-adamantyl)-2,3-difluorophenol;1-[4-(3-diethoxyphosphorylpropoxy)-2,3-difluorophenyl]adamantane
CID 165057433
N-(1-adamantyl)propan-1-imine
CID 5136240
ethyl (2R)-2-(1-adamantyl)-2-aminoacetate
CID 124669862

Frequently Asked Questions

What is the IUPAC name of ethyl N-(1-adamantyl)-3-diethoxyphosphorylpropanimidate?
The IUPAC name of ethyl N-(1-adamantyl)-3-diethoxyphosphorylpropanimidate (CID 101258967) is ethyl N-(1-adamantyl)-3-diethoxyphosphorylpropanimidate.
What is the SMILES notation for ethyl N-(1-adamantyl)-3-diethoxyphosphorylpropanimidate?
The canonical SMILES for ethyl N-(1-adamantyl)-3-diethoxyphosphorylpropanimidate is CCO/C(CCP(=O)(OCC)OCC)=N\C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl N-(1-adamantyl)-3-diethoxyphosphorylpropanimidate?
The InChIKey is ZIYGHXCNUGDOQB-ZZEZOPTASA-N. The full InChI is InChI=1S/C19H34NO4P/c1-4-22-18(7-8-25(21,23-5-2)24-6-3)20-19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,4-14H2,1-3H3/b20-18-.
What are the key properties of ethyl N-(1-adamantyl)-3-diethoxyphosphorylpropanimidate?
ethyl N-(1-adamantyl)-3-diethoxyphosphorylpropanimidate has a molecular weight of 371.46 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-adamantyl)-3-diethoxyphosphorylpropanimidate is sourced from PubChem (CID 101258967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).