methyl 4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate

C27H31N2O5P — CID 59766031

IUPACmethyl 4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate
SMILESCOC(=O)c1ccc(C(=O)NCCOCCOCCN)cc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31N2O5P/c1-32-27(31)24-13-12-21(26(30)29-15-17-34-19-18-33-16-14-28)20-25(24)35(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,20H,14-19,28H2,1H3,(H,29,30)
InChIKeyLVSZUSXVFBGZPM-UHFFFAOYSA-N
MW494.53 g/mol
LogP1.95
Rot. Bonds13

About methyl 4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate

methyl 4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate (PubChem CID 59766031) has the molecular formula C27H31N2O5P and a molecular weight of 494.53 g/mol. Its IUPAC name is methyl 4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate
PubChem CID59766031
Molecular FormulaC27H31N2O5P
Molecular Weight494.53 g/mol
Exact Mass494.20
IUPAC Namemethyl 4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate
SMILESCOC(=O)c1ccc(C(=O)NCCOCCOCCN)cc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31N2O5P/c1-32-27(31)24-13-12-21(26(30)29-15-17-34-19-18-33-16-14-28)20-25(24)35(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,20H,14-19,28H2,1H3,(H,29,30)
InChIKeyLVSZUSXVFBGZPM-UHFFFAOYSA-N
XLogP1.95
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 51.95
H-Bond Donors ≤ 52
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

methyl 4-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate
CID 124630345
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methylbenzamide;ethane
CID 143583879
N-[2-(2-aminoethoxy)ethyl]-3-hydroxybenzamide
CID 63754284
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-9-(hydroxymethyl)-9H-fluorene-2-carboxamide;ethane
CID 156719233
N-[2-(2-aminoethoxy)ethyl]-4-methylsulfonylbenzamide
CID 63753546
4-amino-N-[2-(2-aminoethoxy)ethyl]-2-methylbenzamide
CID 167303302
N-[2-(2-aminoethoxy)ethyl]-2,3-dihydroxybenzamide
CID 114345378
3,4-dihydroxy-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]benzamide
CID 177473805
[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl] thiohypochlorite
CID 144680353
N-[2-(2-aminoethoxy)ethyl]-4-propan-2-yloxybenzamide
CID 82354283
N-[2-(2-aminoethoxy)ethyl]-4-butoxybenzamide
CID 63755737
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide
CID 143583888

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate?
The IUPAC name of methyl 4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate (CID 59766031) is methyl 4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate.
What is the SMILES notation for methyl 4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate?
The canonical SMILES for methyl 4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate is COC(=O)c1ccc(C(=O)NCCOCCOCCN)cc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate?
The InChIKey is LVSZUSXVFBGZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2O5P/c1-32-27(31)24-13-12-21(26(30)29-15-17-34-19-18-33-16-14-28)20-25(24)35(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,20H,14-19,28H2,1H3,(H,29,30).
What are the key properties of methyl 4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate?
methyl 4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate has a molecular weight of 494.53 g/mol, XLogP of 1.95, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate is sourced from PubChem (CID 59766031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).