5-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid

C21H25N3O6 — CID 666526

IUPAC5-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid
SMILESCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)ccc1OCC(N)=O
InChIInChI=1S/C21H25N3O6/c1-28-19-10-14(2-5-18(19)30-13-20(22)25)12-23-15-3-4-17(16(11-15)21(26)27)24-6-8-29-9-7-24/h2-5,10-11,23H,6-9,12-13H2,1H3,(H2,22,25)(H,26,27)
InChIKeyDHTXANYWBYFQRT-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.71
Rot. Bonds9

About 5-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid

5-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid (PubChem CID 666526) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is 5-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name5-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid
PubChem CID666526
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name5-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid
SMILESCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)ccc1OCC(N)=O
InChIInChI=1S/C21H25N3O6/c1-28-19-10-14(2-5-18(19)30-13-20(22)25)12-23-15-3-4-17(16(11-15)21(26)27)24-6-8-29-9-7-24/h2-5,10-11,23H,6-9,12-13H2,1H3,(H2,22,25)(H,26,27)
InChIKeyDHTXANYWBYFQRT-UHFFFAOYSA-N
XLogP1.71
TPSA123.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid?
The IUPAC name of 5-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid (CID 666526) is 5-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 5-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid?
The canonical SMILES for 5-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid is COc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)ccc1OCC(N)=O.
What is the InChIKey of 5-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid?
The InChIKey is DHTXANYWBYFQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-28-19-10-14(2-5-18(19)30-13-20(22)25)12-23-15-3-4-17(16(11-15)21(26)27)24-6-8-29-9-7-24/h2-5,10-11,23H,6-9,12-13H2,1H3,(H2,22,25)(H,26,27).
What are the key properties of 5-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid?
5-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid has a molecular weight of 415.45 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 666526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).