(4-methoxy-4-oxobutyl) 3,5-diaminobenzoate

C12H16N2O4 — CID 61321796

IUPAC(4-methoxy-4-oxobutyl) 3,5-diaminobenzoate
SMILESCOC(=O)CCCOC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C12H16N2O4/c1-17-11(15)3-2-4-18-12(16)8-5-9(13)7-10(14)6-8/h5-7H,2-4,13-14H2,1H3
InChIKeyGDJIMBPNHVAICE-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.96
Rot. Bonds5

About (4-methoxy-4-oxobutyl) 3,5-diaminobenzoate

(4-methoxy-4-oxobutyl) 3,5-diaminobenzoate (PubChem CID 61321796) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (4-methoxy-4-oxobutyl) 3,5-diaminobenzoate.

Molecular Properties

Compound Name(4-methoxy-4-oxobutyl) 3,5-diaminobenzoate
PubChem CID61321796
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(4-methoxy-4-oxobutyl) 3,5-diaminobenzoate
SMILESCOC(=O)CCCOC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C12H16N2O4/c1-17-11(15)3-2-4-18-12(16)8-5-9(13)7-10(14)6-8/h5-7H,2-4,13-14H2,1H3
InChIKeyGDJIMBPNHVAICE-UHFFFAOYSA-N
XLogP0.96
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methoxyhexyl 3,5-diaminobenzoate
CID 143490079
decyl 3,5-diaminobenzoate
CID 22501528
(4-methoxy-3-oxopent-4-enyl) 3,5-diaminobenzoate
CID 154623649
4-methoxybutyl 3-amino-5-bromobenzoate
CID 113437101
(4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate
CID 61323455
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
(4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate
CID 65455835
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778
2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate
CID 2306460
methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate
CID 62498068
methyl 4-(5-amino-2-methoxy-3-methylphenoxy)butanoate
CID 57279773
3-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]propyl 3,5-diaminobenzoate
CID 68528609

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-4-oxobutyl) 3,5-diaminobenzoate?
The IUPAC name of (4-methoxy-4-oxobutyl) 3,5-diaminobenzoate (CID 61321796) is (4-methoxy-4-oxobutyl) 3,5-diaminobenzoate.
What is the SMILES notation for (4-methoxy-4-oxobutyl) 3,5-diaminobenzoate?
The canonical SMILES for (4-methoxy-4-oxobutyl) 3,5-diaminobenzoate is COC(=O)CCCOC(=O)c1cc(N)cc(N)c1.
What is the InChIKey of (4-methoxy-4-oxobutyl) 3,5-diaminobenzoate?
The InChIKey is GDJIMBPNHVAICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-11(15)3-2-4-18-12(16)8-5-9(13)7-10(14)6-8/h5-7H,2-4,13-14H2,1H3.
What are the key properties of (4-methoxy-4-oxobutyl) 3,5-diaminobenzoate?
(4-methoxy-4-oxobutyl) 3,5-diaminobenzoate has a molecular weight of 252.27 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-4-oxobutyl) 3,5-diaminobenzoate is sourced from PubChem (CID 61321796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).