[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate

C22H35NO5 — CID 10810592

IUPAC[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
SMILESCCCCCCCOc1ccc(CCC(N)(COC(C)=O)COC(C)=O)cc1
InChIInChI=1S/C22H35NO5/c1-4-5-6-7-8-15-26-21-11-9-20(10-12-21)13-14-22(23,16-27-18(2)24)17-28-19(3)25/h9-12H,4-8,13-17,23H2,1-3H3
InChIKeyDQNWFURNTNQMPL-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.79
Rot. Bonds14

About [2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate

[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate (PubChem CID 10810592) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
PubChem CID10810592
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Name[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
SMILESCCCCCCCOc1ccc(CCC(N)(COC(C)=O)COC(C)=O)cc1
InChIInChI=1S/C22H35NO5/c1-4-5-6-7-8-15-26-21-11-9-20(10-12-21)13-14-22(23,16-27-18(2)24)17-28-19(3)25/h9-12H,4-8,13-17,23H2,1-3H3
InChIKeyDQNWFURNTNQMPL-UHFFFAOYSA-N
XLogP3.79
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid
CID 139025028
[2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate
CID 23249406
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate
CID 10812754
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol
CID 58709703
2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid
CID 10690152
1-hexoxy-4-pentylbenzene
CID 54277450

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate (CID 10810592) is [2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate is CCCCCCCOc1ccc(CCC(N)(COC(C)=O)COC(C)=O)cc1.
What is the InChIKey of [2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate?
The InChIKey is DQNWFURNTNQMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5/c1-4-5-6-7-8-15-26-21-11-9-20(10-12-21)13-14-22(23,16-27-18(2)24)17-28-19(3)25/h9-12H,4-8,13-17,23H2,1-3H3.
What are the key properties of [2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate?
[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate has a molecular weight of 393.52 g/mol, XLogP of 3.79, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate is sourced from PubChem (CID 10810592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).