dimethyl 3-[(2-quinolin-3-ylacetyl)amino]propyl phosphate

C16H21N2O5P — CID 134463947

IUPACdimethyl 3-[(2-quinolin-3-ylacetyl)amino]propyl phosphate
SMILESCOP(=O)(OC)OCCCNC(=O)Cc1cnc2ccccc2c1
InChIInChI=1S/C16H21N2O5P/c1-21-24(20,22-2)23-9-5-8-17-16(19)11-13-10-14-6-3-4-7-15(14)18-12-13/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3,(H,17,19)
InChIKeyVVTZMFFLXCSQAN-UHFFFAOYSA-N
MW352.33 g/mol
LogP2.70
Rot. Bonds9

About dimethyl 3-[(2-quinolin-3-ylacetyl)amino]propyl phosphate

dimethyl 3-[(2-quinolin-3-ylacetyl)amino]propyl phosphate (PubChem CID 134463947) has the molecular formula C16H21N2O5P and a molecular weight of 352.33 g/mol. Its IUPAC name is dimethyl 3-[(2-quinolin-3-ylacetyl)amino]propyl phosphate.

Molecular Properties

Compound Namedimethyl 3-[(2-quinolin-3-ylacetyl)amino]propyl phosphate
PubChem CID134463947
Molecular FormulaC16H21N2O5P
Molecular Weight352.33 g/mol
Exact Mass352.12
IUPAC Namedimethyl 3-[(2-quinolin-3-ylacetyl)amino]propyl phosphate
SMILESCOP(=O)(OC)OCCCNC(=O)Cc1cnc2ccccc2c1
InChIInChI=1S/C16H21N2O5P/c1-21-24(20,22-2)23-9-5-8-17-16(19)11-13-10-14-6-3-4-7-15(14)18-12-13/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3,(H,17,19)
InChIKeyVVTZMFFLXCSQAN-UHFFFAOYSA-N
XLogP2.70
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(3-methoxypropyl)-2-quinolin-3-yloxyacetamide
CID 110488006
N-(2-tert-butylsulfanylethyl)-2-quinolin-3-ylacetamide
CID 99629161
N-[3-[(1S,2S)-2-hydroxycyclohexyl]propyl]-2-quinolin-3-ylacetamide
CID 99632739
(2-oxo-3-quinolin-3-ylpropyl) dihydrogen phosphate
CID 167094714
N-(2-methoxyethyl)quinoline-3-carboxamide
CID 110694742
1-(2-methoxyethyl)-3-quinolin-3-ylurea
CID 175700628
tert-butyl N-(2-oxo-3-quinolin-3-ylpropyl)carbamate
CID 59029475
2-(3-methylphenyl)-N-(quinolin-3-ylmethyl)acetamide
CID 110733803
2-methyl-N-(quinolin-3-ylmethyl)propanamide
CID 110733747
methyl 3-(quinolin-3-ylmethylamino)propanoate
CID 114203484
2-(2-fluorophenyl)-N-(quinolin-3-ylmethyl)acetamide
CID 110733805
1-quinolin-3-yl-3-(3-trimethoxysilylpropyl)urea
CID 140892825

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[(2-quinolin-3-ylacetyl)amino]propyl phosphate?
The IUPAC name of dimethyl 3-[(2-quinolin-3-ylacetyl)amino]propyl phosphate (CID 134463947) is dimethyl 3-[(2-quinolin-3-ylacetyl)amino]propyl phosphate.
What is the SMILES notation for dimethyl 3-[(2-quinolin-3-ylacetyl)amino]propyl phosphate?
The canonical SMILES for dimethyl 3-[(2-quinolin-3-ylacetyl)amino]propyl phosphate is COP(=O)(OC)OCCCNC(=O)Cc1cnc2ccccc2c1.
What is the InChIKey of dimethyl 3-[(2-quinolin-3-ylacetyl)amino]propyl phosphate?
The InChIKey is VVTZMFFLXCSQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2O5P/c1-21-24(20,22-2)23-9-5-8-17-16(19)11-13-10-14-6-3-4-7-15(14)18-12-13/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3,(H,17,19).
What are the key properties of dimethyl 3-[(2-quinolin-3-ylacetyl)amino]propyl phosphate?
dimethyl 3-[(2-quinolin-3-ylacetyl)amino]propyl phosphate has a molecular weight of 352.33 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[(2-quinolin-3-ylacetyl)amino]propyl phosphate is sourced from PubChem (CID 134463947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).