benzyl 3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]benzoate

C25H31NO6 — CID 66586907

IUPACbenzyl 3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]benzoate
SMILESNCCOCCOCCOCCOCC#Cc1cccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H31NO6/c26-11-13-29-15-17-31-19-18-30-16-14-28-12-5-9-22-8-4-10-24(20-22)25(27)32-21-23-6-2-1-3-7-23/h1-4,6-8,10,20H,11-19,21,26H2
InChIKeyOITNPDQHUQULBK-UHFFFAOYSA-N
MW441.52 g/mol
LogP2.42
Rot. Bonds15

About benzyl 3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]benzoate

benzyl 3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]benzoate (PubChem CID 66586907) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is benzyl 3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]benzoate.

Molecular Properties

Compound Namebenzyl 3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]benzoate
PubChem CID66586907
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Namebenzyl 3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]benzoate
SMILESNCCOCCOCCOCCOCC#Cc1cccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H31NO6/c26-11-13-29-15-17-31-19-18-30-16-14-28-12-5-9-22-8-4-10-24(20-22)25(27)32-21-23-6-2-1-3-7-23/h1-4,6-8,10,20H,11-19,21,26H2
InChIKeyOITNPDQHUQULBK-UHFFFAOYSA-N
XLogP2.42
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-(3-phenylprop-2-ynoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 142548631
benzyl 3-hydroxybenzoate
CID 11736317
benzyl benzoate
CID 2345
tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate
CID 170463464
benzyl 3-aminobenzoate;methanol
CID 142867139
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
(3-phenylmethoxycarbonylphenyl)boronic acid
CID 2773249
benzyl 3-tert-butylbenzoate
CID 59132221
benzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 146540375
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
benzyl 3-acetyloxybenzoate
CID 11334719
methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate
CID 170473312

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]benzoate?
The IUPAC name of benzyl 3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]benzoate (CID 66586907) is benzyl 3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]benzoate.
What is the SMILES notation for benzyl 3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]benzoate?
The canonical SMILES for benzyl 3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]benzoate is NCCOCCOCCOCCOCC#Cc1cccc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]benzoate?
The InChIKey is OITNPDQHUQULBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c26-11-13-29-15-17-31-19-18-30-16-14-28-12-5-9-22-8-4-10-24(20-22)25(27)32-21-23-6-2-1-3-7-23/h1-4,6-8,10,20H,11-19,21,26H2.
What are the key properties of benzyl 3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]benzoate?
benzyl 3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]benzoate has a molecular weight of 441.52 g/mol, XLogP of 2.42, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]benzoate is sourced from PubChem (CID 66586907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).