ethyl N-(2,2-dimethoxyethyl)-N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]carbamate

C17H28NO8P — CID 13154119

IUPACethyl N-(2,2-dimethoxyethyl)-N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]carbamate
SMILESCCOC(=O)N(CC(OC)OC)C(c1ccc(OC)cc1)P(=O)(OC)OC
InChIInChI=1S/C17H28NO8P/c1-7-26-17(19)18(12-15(22-3)23-4)16(27(20,24-5)25-6)13-8-10-14(21-2)11-9-13/h8-11,15-16H,7,12H2,1-6H3
InChIKeyQZYFPBHKLOJVKO-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.26
Rot. Bonds11

About ethyl N-(2,2-dimethoxyethyl)-N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]carbamate

ethyl N-(2,2-dimethoxyethyl)-N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]carbamate (PubChem CID 13154119) has the molecular formula C17H28NO8P and a molecular weight of 405.38 g/mol. Its IUPAC name is ethyl N-(2,2-dimethoxyethyl)-N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-(2,2-dimethoxyethyl)-N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]carbamate
PubChem CID13154119
Molecular FormulaC17H28NO8P
Molecular Weight405.38 g/mol
Exact Mass405.16
IUPAC Nameethyl N-(2,2-dimethoxyethyl)-N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]carbamate
SMILESCCOC(=O)N(CC(OC)OC)C(c1ccc(OC)cc1)P(=O)(OC)OC
InChIInChI=1S/C17H28NO8P/c1-7-26-17(19)18(12-15(22-3)23-4)16(27(20,24-5)25-6)13-8-10-14(21-2)11-9-13/h8-11,15-16H,7,12H2,1-6H3
InChIKeyQZYFPBHKLOJVKO-UHFFFAOYSA-N
XLogP3.26
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-3-(dimethylamino)-2-(4-methoxyphenyl)propanoate
CID 76958549
ethyl (2S)-2-diethoxyphosphoryl-2-(4-methoxyphenyl)acetate
CID 125466938
ethyl 3-(dimethylamino)-2-(4-methoxyphenyl)propanoate;hydrochloride
CID 129318515
[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-methoxyphosphinic acid
CID 102076631
diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate
CID 7323007
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
1-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 71606452
1-N,3-N-bis[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 45258828
ethyl 2-[hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate
CID 11447702
ethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate
CID 11346142
ethyl 2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoate
CID 81370863

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2,2-dimethoxyethyl)-N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of ethyl N-(2,2-dimethoxyethyl)-N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]carbamate (CID 13154119) is ethyl N-(2,2-dimethoxyethyl)-N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for ethyl N-(2,2-dimethoxyethyl)-N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for ethyl N-(2,2-dimethoxyethyl)-N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]carbamate is CCOC(=O)N(CC(OC)OC)C(c1ccc(OC)cc1)P(=O)(OC)OC.
What is the InChIKey of ethyl N-(2,2-dimethoxyethyl)-N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]carbamate?
The InChIKey is QZYFPBHKLOJVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28NO8P/c1-7-26-17(19)18(12-15(22-3)23-4)16(27(20,24-5)25-6)13-8-10-14(21-2)11-9-13/h8-11,15-16H,7,12H2,1-6H3.
What are the key properties of ethyl N-(2,2-dimethoxyethyl)-N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]carbamate?
ethyl N-(2,2-dimethoxyethyl)-N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]carbamate has a molecular weight of 405.38 g/mol, XLogP of 3.26, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2,2-dimethoxyethyl)-N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 13154119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).