4-(2-diethoxyphosphorylethylamino)butylcarbamic acid

C11H25N2O5P — CID 19738171

IUPAC4-(2-diethoxyphosphorylethylamino)butylcarbamic acid
SMILESCCOP(=O)(CCNCCCCNC(=O)O)OCC
InChIInChI=1S/C11H25N2O5P/c1-3-17-19(16,18-4-2)10-9-12-7-5-6-8-13-11(14)15/h12-13H,3-10H2,1-2H3,(H,14,15)
InChIKeyJDFGVBVRUPCWDZ-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.89
Rot. Bonds12

About 4-(2-diethoxyphosphorylethylamino)butylcarbamic acid

4-(2-diethoxyphosphorylethylamino)butylcarbamic acid (PubChem CID 19738171) has the molecular formula C11H25N2O5P and a molecular weight of 296.30 g/mol. Its IUPAC name is 4-(2-diethoxyphosphorylethylamino)butylcarbamic acid.

Molecular Properties

Compound Name4-(2-diethoxyphosphorylethylamino)butylcarbamic acid
PubChem CID19738171
Molecular FormulaC11H25N2O5P
Molecular Weight296.30 g/mol
Exact Mass296.15
IUPAC Name4-(2-diethoxyphosphorylethylamino)butylcarbamic acid
SMILESCCOP(=O)(CCNCCCCNC(=O)O)OCC
InChIInChI=1S/C11H25N2O5P/c1-3-17-19(16,18-4-2)10-9-12-7-5-6-8-13-11(14)15/h12-13H,3-10H2,1-2H3,(H,14,15)
InChIKeyJDFGVBVRUPCWDZ-UHFFFAOYSA-N
XLogP1.89
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.89
H-Bond Donors ≤ 53
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

[4-[[2-(Diethoxyphosphinyl)ethyl]amino]butyl]carbamic acid 1,1-dimethylethyl ester
CID 10498188
2-(2-Diethoxyphosphorylethylamino)ethylcarbamic acid
CID 19738170
[3-(2-Diethoxyphosphorylethylamino)-2-hydroxypropyl]carbamic acid
CID 19738181
ethylphosphonic acid;propyl N-[3-(dimethylamino)propyl]carbamate
CID 87569493
Ethoxy-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]ethyl]phosphinic acid
CID 87666614
3-(Butoxycarbonylamino)propylphosphonic acid
CID 89179938
3-(Butoxycarbonylamino)propyl-ethoxyphosphinic acid
CID 89179972
(3-Diethoxyphosphoryl-2-hydroxypropyl)carbamic acid
CID 123141914
3-Dimethoxyphosphorylpropylcarbamic acid
CID 154388799
ethoxy-hydroxy-oxophosphanium;propyl N-(3-aminopropyl)carbamate
CID 173196511
4-(Triethylazaniumyl)butylcarbamoyl hydrogen phosphate
CID 173212913
methyl N-(3-diethoxyphosphorylpropyl)carbamate
CID 254238

Frequently Asked Questions

What is the IUPAC name of 4-(2-diethoxyphosphorylethylamino)butylcarbamic acid?
The IUPAC name of 4-(2-diethoxyphosphorylethylamino)butylcarbamic acid (CID 19738171) is 4-(2-diethoxyphosphorylethylamino)butylcarbamic acid.
What is the SMILES notation for 4-(2-diethoxyphosphorylethylamino)butylcarbamic acid?
The canonical SMILES for 4-(2-diethoxyphosphorylethylamino)butylcarbamic acid is CCOP(=O)(CCNCCCCNC(=O)O)OCC.
What is the InChIKey of 4-(2-diethoxyphosphorylethylamino)butylcarbamic acid?
The InChIKey is JDFGVBVRUPCWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N2O5P/c1-3-17-19(16,18-4-2)10-9-12-7-5-6-8-13-11(14)15/h12-13H,3-10H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-diethoxyphosphorylethylamino)butylcarbamic acid?
4-(2-diethoxyphosphorylethylamino)butylcarbamic acid has a molecular weight of 296.30 g/mol, XLogP of 1.89, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-diethoxyphosphorylethylamino)butylcarbamic acid is sourced from PubChem (CID 19738171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).