ethyl 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoate

C26H38NO5P — CID 19699942

IUPACethyl 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoate
SMILESCCOC(=O)C(CCCN(C)Cc1cccc(Cc2ccccc2)c1)P(=O)(OCC)OCC
InChIInChI=1S/C26H38NO5P/c1-5-30-26(28)25(33(29,31-6-2)32-7-3)17-12-18-27(4)21-24-16-11-15-23(20-24)19-22-13-9-8-10-14-22/h8-11,13-16,20,25H,5-7,12,17-19,21H2,1-4H3
InChIKeyAUPIQONHRNMECL-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.69
Rot. Bonds15

About ethyl 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoate

ethyl 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoate (PubChem CID 19699942) has the molecular formula C26H38NO5P and a molecular weight of 475.57 g/mol. Its IUPAC name is ethyl 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoate.

Molecular Properties

Compound Nameethyl 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoate
PubChem CID19699942
Molecular FormulaC26H38NO5P
Molecular Weight475.57 g/mol
Exact Mass475.25
IUPAC Nameethyl 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoate
SMILESCCOC(=O)C(CCCN(C)Cc1cccc(Cc2ccccc2)c1)P(=O)(OCC)OCC
InChIInChI=1S/C26H38NO5P/c1-5-30-26(28)25(33(29,31-6-2)32-7-3)17-12-18-27(4)21-24-16-11-15-23(20-24)19-22-13-9-8-10-14-22/h8-11,13-16,20,25H,5-7,12,17-19,21H2,1-4H3
InChIKeyAUPIQONHRNMECL-UHFFFAOYSA-N
XLogP5.69
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl-1-((diethoxyphosphoryl)(phenyl)methyl)piperidine-4-carboxylate
CID 129861291
5-[(3-Benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoic acid
CID 19699935
Ethyl 2-diethoxyphosphoryl-5-(tritylamino)pentanoate
CID 20872865
Trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonatopentanoate
CID 67798695
Tert-butyl 6-[benzyl(diethoxyphosphorylmethyl)amino]hexanoate
CID 117882609
5-[(3-Benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanal
CID 141815303
Trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid;hydride
CID 173345826
methyl 4-[(3S,5R)-4-benzyl-2-hydroxy-2-oxo-5-phenyl-1,4,2lambda5-oxazaphosphinan-3-yl]butanoate
CID 10525208
methyl 4-[(3S,5R)-4-benzyl-2-methoxy-2-oxo-5-phenyl-1,4,2lambda5-oxazaphosphinan-3-yl]butanoate
CID 10740675
2-Diethoxyphosphoryl-5-(tritylamino)pentanoate
CID 22319433
5-[(3-Benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid
CID 67798696
Ethyl 2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetate
CID 83983402

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoate?
The IUPAC name of ethyl 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoate (CID 19699942) is ethyl 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoate.
What is the SMILES notation for ethyl 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoate?
The canonical SMILES for ethyl 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoate is CCOC(=O)C(CCCN(C)Cc1cccc(Cc2ccccc2)c1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoate?
The InChIKey is AUPIQONHRNMECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38NO5P/c1-5-30-26(28)25(33(29,31-6-2)32-7-3)17-12-18-27(4)21-24-16-11-15-23(20-24)19-22-13-9-8-10-14-22/h8-11,13-16,20,25H,5-7,12,17-19,21H2,1-4H3.
What are the key properties of ethyl 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoate?
ethyl 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoate has a molecular weight of 475.57 g/mol, XLogP of 5.69, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoate is sourced from PubChem (CID 19699942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).