(4-methoxyphenyl)methyl 3-amino-2-pentanoyloxybenzoate

C20H23NO5 — CID 57281587

IUPAC(4-methoxyphenyl)methyl 3-amino-2-pentanoyloxybenzoate
SMILESCCCCC(=O)Oc1c(N)cccc1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C20H23NO5/c1-3-4-8-18(22)26-19-16(6-5-7-17(19)21)20(23)25-13-14-9-11-15(24-2)12-10-14/h5-7,9-12H,3-4,8,13,21H2,1-2H3
InChIKeyHERVOOIOEVZCEX-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.73
Rot. Bonds8

About (4-methoxyphenyl)methyl 3-amino-2-pentanoyloxybenzoate

(4-methoxyphenyl)methyl 3-amino-2-pentanoyloxybenzoate (PubChem CID 57281587) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-amino-2-pentanoyloxybenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 3-amino-2-pentanoyloxybenzoate
PubChem CID57281587
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name(4-methoxyphenyl)methyl 3-amino-2-pentanoyloxybenzoate
SMILESCCCCC(=O)Oc1c(N)cccc1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C20H23NO5/c1-3-4-8-18(22)26-19-16(6-5-7-17(19)21)20(23)25-13-14-9-11-15(24-2)12-10-14/h5-7,9-12H,3-4,8,13,21H2,1-2H3
InChIKeyHERVOOIOEVZCEX-UHFFFAOYSA-N
XLogP3.73
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl 3-amino-2-methylbenzoate
CID 61308912
(2-amino-6-hydroxyphenyl) pentanoate
CID 91194875
benzyl 3-amino-2-methoxybenzoate;hydrochloride
CID 67245943
(3-methoxyphenyl)methyl pentanoate
CID 78789338
(2-amino-6-bromophenyl) hexanoate
CID 174983414
(8-aminonaphthalen-2-yl) butanoate
CID 14205663
(4-fluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 61321680
(4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700445
benzyl 4-tridecanoyloxybenzoate
CID 22002898
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
[2-(4-methoxyphenyl)acetyl] pentanoate
CID 91448797
(4-methoxyphenyl)methyl 3-methoxynaphthalene-2-carboxylate
CID 16578220

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-amino-2-pentanoyloxybenzoate?
The IUPAC name of (4-methoxyphenyl)methyl 3-amino-2-pentanoyloxybenzoate (CID 57281587) is (4-methoxyphenyl)methyl 3-amino-2-pentanoyloxybenzoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 3-amino-2-pentanoyloxybenzoate?
The canonical SMILES for (4-methoxyphenyl)methyl 3-amino-2-pentanoyloxybenzoate is CCCCC(=O)Oc1c(N)cccc1C(=O)OCc1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 3-amino-2-pentanoyloxybenzoate?
The InChIKey is HERVOOIOEVZCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-3-4-8-18(22)26-19-16(6-5-7-17(19)21)20(23)25-13-14-9-11-15(24-2)12-10-14/h5-7,9-12H,3-4,8,13,21H2,1-2H3.
What are the key properties of (4-methoxyphenyl)methyl 3-amino-2-pentanoyloxybenzoate?
(4-methoxyphenyl)methyl 3-amino-2-pentanoyloxybenzoate has a molecular weight of 357.41 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 3-amino-2-pentanoyloxybenzoate is sourced from PubChem (CID 57281587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).