[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone

C22H25NO5 — CID 131801564

IUPAC[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone
SMILESC#CCOc1ccc(C(=O)c2ccc(OCCOCCOCCN)cc2)cc1
InChIInChI=1S/C22H25NO5/c1-2-12-27-20-7-3-18(4-8-20)22(24)19-5-9-21(10-6-19)28-17-16-26-15-14-25-13-11-23/h1,3-10H,11-17,23H2
InChIKeyWFBREHDTJPAJPK-UHFFFAOYSA-N
MW383.44 g/mol
LogP2.30
Rot. Bonds13

About [4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone

[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone (PubChem CID 131801564) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone
PubChem CID131801564
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone
SMILESC#CCOc1ccc(C(=O)c2ccc(OCCOCCOCCN)cc2)cc1
InChIInChI=1S/C22H25NO5/c1-2-12-27-20-7-3-18(4-8-20)22(24)19-5-9-21(10-6-19)28-17-16-26-15-14-25-13-11-23/h1,3-10H,11-17,23H2
InChIKeyWFBREHDTJPAJPK-UHFFFAOYSA-N
XLogP2.30
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[4-(3-iodopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 88929462
[4-(3-bromopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 53312176
4-[2-(2-aminoethoxy)ethoxy]benzamide
CID 82146872
(4-hydroxyphenyl)-(4-prop-2-ynoxyphenyl)methanone
CID 46229706
1,4-bis[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene
CID 53342216
[4-(ethoxymethyl)phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 139459884
3-(4-prop-2-ynoxybenzoyl)benzoyl chloride
CID 170346190
[4-(2-aminoethoxy)phenyl]-[4-[4-[4-(2-aminoethoxy)phenyl]sulfonylphenoxy]phenyl]methanone
CID 58399710
1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 15328999
2-methyl-1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 169034886
2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 71104188
2-[2-(4-fluorophenoxy)ethoxy]ethanamine
CID 28749658

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone?
The IUPAC name of [4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone (CID 131801564) is [4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone.
What is the SMILES notation for [4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone?
The canonical SMILES for [4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone is C#CCOc1ccc(C(=O)c2ccc(OCCOCCOCCN)cc2)cc1.
What is the InChIKey of [4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone?
The InChIKey is WFBREHDTJPAJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-2-12-27-20-7-3-18(4-8-20)22(24)19-5-9-21(10-6-19)28-17-16-26-15-14-25-13-11-23/h1,3-10H,11-17,23H2.
What are the key properties of [4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone?
[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone has a molecular weight of 383.44 g/mol, XLogP of 2.30, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone is sourced from PubChem (CID 131801564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).