2-[[3-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-3-methoxyiminobutanoic acid

C22H25N3O5 — CID 72975980

IUPAC2-[[3-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-3-methoxyiminobutanoic acid
SMILESCON=C(C)C(Cc1cccc(OCCN(C)c2nc3ccccc3o2)c1)C(=O)O
InChIInChI=1S/C22H25N3O5/c1-15(24-28-3)18(21(26)27)14-16-7-6-8-17(13-16)29-12-11-25(2)22-23-19-9-4-5-10-20(19)30-22/h4-10,13,18H,11-12,14H2,1-3H3,(H,26,27)
InChIKeyXKIGJAHWWDWFMQ-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.61
Rot. Bonds10

About 2-[[3-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-3-methoxyiminobutanoic acid

2-[[3-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-3-methoxyiminobutanoic acid (PubChem CID 72975980) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[[3-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-3-methoxyiminobutanoic acid.

Molecular Properties

Compound Name2-[[3-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-3-methoxyiminobutanoic acid
PubChem CID72975980
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name2-[[3-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-3-methoxyiminobutanoic acid
SMILESCON=C(C)C(Cc1cccc(OCCN(C)c2nc3ccccc3o2)c1)C(=O)O
InChIInChI=1S/C22H25N3O5/c1-15(24-28-3)18(21(26)27)14-16-7-6-8-17(13-16)29-12-11-25(2)22-23-19-9-4-5-10-20(19)30-22/h4-10,13,18H,11-12,14H2,1-3H3,(H,26,27)
InChIKeyXKIGJAHWWDWFMQ-UHFFFAOYSA-N
XLogP3.61
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate
CID 23362209
3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid
CID 12964619
2-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-ethoxyacetic acid
CID 11675095
methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate
CID 23362230
2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid
CID 23362217
2-[3-[[1,3-benzoxazol-2-yl-[3-[3-(dimethylamino)phenoxy]propyl]amino]methyl]phenoxy]propanoic acid
CID 21054993
diethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate
CID 10049617
(2S)-2-[[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]methyl]butanoic acid
CID 154974932
methyl 2-[[3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]phenoxy]methyl]-6-methylbenzoate
CID 22241253
(2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid
CID 11526038
N-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine
CID 71021586
2-[3-[[1,3-benzoxazol-2-yl(3-phenylpropyl)amino]methyl]phenoxy]propanoic acid
CID 11743418

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-3-methoxyiminobutanoic acid?
The IUPAC name of 2-[[3-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-3-methoxyiminobutanoic acid (CID 72975980) is 2-[[3-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-3-methoxyiminobutanoic acid.
What is the SMILES notation for 2-[[3-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-3-methoxyiminobutanoic acid?
The canonical SMILES for 2-[[3-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-3-methoxyiminobutanoic acid is CON=C(C)C(Cc1cccc(OCCN(C)c2nc3ccccc3o2)c1)C(=O)O.
What is the InChIKey of 2-[[3-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-3-methoxyiminobutanoic acid?
The InChIKey is XKIGJAHWWDWFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-15(24-28-3)18(21(26)27)14-16-7-6-8-17(13-16)29-12-11-25(2)22-23-19-9-4-5-10-20(19)30-22/h4-10,13,18H,11-12,14H2,1-3H3,(H,26,27).
What are the key properties of 2-[[3-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-3-methoxyiminobutanoic acid?
2-[[3-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-3-methoxyiminobutanoic acid has a molecular weight of 411.46 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-3-methoxyiminobutanoic acid is sourced from PubChem (CID 72975980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).