methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate

C15H22N2O5 — CID 59004835

IUPACmethyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)cc(OCC(=O)NCCCCCN)c1
InChIInChI=1S/C15H22N2O5/c1-21-15(20)11-7-12(18)9-13(8-11)22-10-14(19)17-6-4-2-3-5-16/h7-9,18H,2-6,10,16H2,1H3,(H,17,19)
InChIKeyUGRKUXXXQGQSSY-UHFFFAOYSA-N
MW310.35 g/mol
LogP0.80
Rot. Bonds9

About methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate

methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate (PubChem CID 59004835) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate
PubChem CID59004835
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Namemethyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)cc(OCC(=O)NCCCCCN)c1
InChIInChI=1S/C15H22N2O5/c1-21-15(20)11-7-12(18)9-13(8-11)22-10-14(19)17-6-4-2-3-5-16/h7-9,18H,2-6,10,16H2,1H3,(H,17,19)
InChIKeyUGRKUXXXQGQSSY-UHFFFAOYSA-N
XLogP0.80
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-[[2-(3-acetyl-5-hydroxyphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-[5-[[2-(3-acetyl-5-methylphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-(5-aminopentyl)carbamate;2-(3-hydroxy-5-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate;methyl 3,5-dihydroxybenzoate
CID 160774138
methyl 3-hydroxy-5-(hydroxymethoxy)benzoate
CID 143054476
N-(3-aminopropyl)-2-(3,5-difluorophenoxy)acetamide
CID 110488128
dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate
CID 117097341
methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 11324372
2-(3,5-dimethoxyphenoxy)-N-pentylacetamide
CID 112978560
2-(3,5-dimethylphenoxy)-N-(6-hydroxyhexyl)acetamide
CID 103919351
N-(3-aminopropyl)-2-(4-methylphenoxy)acetamide;hydrochloride
CID 119405354
N-(3-aminopropyl)-2-(3-methyl-5-propan-2-ylphenoxy)acetamide
CID 110834191
2-(3,4-dimethylphenoxy)-N-[8-[[2-(3,4-dimethylphenoxy)acetyl]amino]octyl]acetamide
CID 17233359
dimethyl 5-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzene-1,3-dicarboxylate
CID 8886147
N-(cyanomethyl)-2-(3-hydroxy-5-methylphenoxy)acetamide
CID 107679875

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate?
The IUPAC name of methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate (CID 59004835) is methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate.
What is the SMILES notation for methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate?
The canonical SMILES for methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate is COC(=O)c1cc(O)cc(OCC(=O)NCCCCCN)c1.
What is the InChIKey of methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate?
The InChIKey is UGRKUXXXQGQSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-21-15(20)11-7-12(18)9-13(8-11)22-10-14(19)17-6-4-2-3-5-16/h7-9,18H,2-6,10,16H2,1H3,(H,17,19).
What are the key properties of methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate?
methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate has a molecular weight of 310.35 g/mol, XLogP of 0.80, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate is sourced from PubChem (CID 59004835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).