2-[[N-[5-[1-(3-benzoylphenyl)ethyl]-2-methyl-1,2,4-triazol-3-yl]-C-morpholin-4-ylcarbonimidoyl]-methylamino]acetic acid

C26H30N6O4 — CID 70107115

IUPAC2-[[N-[5-[1-(3-benzoylphenyl)ethyl]-2-methyl-1,2,4-triazol-3-yl]-C-morpholin-4-ylcarbonimidoyl]-methylamino]acetic acid
SMILESCC(c1cccc(C(=O)c2ccccc2)c1)c1nc(N=C(N(C)CC(=O)O)N2CCOCC2)n(C)n1
InChIInChI=1S/C26H30N6O4/c1-18(20-10-7-11-21(16-20)23(35)19-8-5-4-6-9-19)24-27-25(31(3)29-24)28-26(30(2)17-22(33)34)32-12-14-36-15-13-32/h4-11,16,18H,12-15,17H2,1-3H3,(H,33,34)
InChIKeyXQYARFXAUWUUAJ-UHFFFAOYSA-N
MW490.56 g/mol
LogP2.53
Rot. Bonds7

About 2-[[N-[5-[1-(3-benzoylphenyl)ethyl]-2-methyl-1,2,4-triazol-3-yl]-C-morpholin-4-ylcarbonimidoyl]-methylamino]acetic acid

2-[[N-[5-[1-(3-benzoylphenyl)ethyl]-2-methyl-1,2,4-triazol-3-yl]-C-morpholin-4-ylcarbonimidoyl]-methylamino]acetic acid (PubChem CID 70107115) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[[N-[5-[1-(3-benzoylphenyl)ethyl]-2-methyl-1,2,4-triazol-3-yl]-C-morpholin-4-ylcarbonimidoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[N-[5-[1-(3-benzoylphenyl)ethyl]-2-methyl-1,2,4-triazol-3-yl]-C-morpholin-4-ylcarbonimidoyl]-methylamino]acetic acid
PubChem CID70107115
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name2-[[N-[5-[1-(3-benzoylphenyl)ethyl]-2-methyl-1,2,4-triazol-3-yl]-C-morpholin-4-ylcarbonimidoyl]-methylamino]acetic acid
SMILESCC(c1cccc(C(=O)c2ccccc2)c1)c1nc(N=C(N(C)CC(=O)O)N2CCOCC2)n(C)n1
InChIInChI=1S/C26H30N6O4/c1-18(20-10-7-11-21(16-20)23(35)19-8-5-4-6-9-19)24-27-25(31(3)29-24)28-26(30(2)17-22(33)34)32-12-14-36-15-13-32/h4-11,16,18H,12-15,17H2,1-3H3,(H,33,34)
InChIKeyXQYARFXAUWUUAJ-UHFFFAOYSA-N
XLogP2.53
TPSA113.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[N-[5-[1-(3-benzoylphenyl)ethyl]-2-methyl-1,2,4-triazol-3-yl]-C-morpholin-4-ylcarbonimidoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[N-[5-[1-(3-benzoylphenyl)ethyl]-2-methyl-1,2,4-triazol-3-yl]-C-morpholin-4-ylcarbonimidoyl]-methylamino]acetic acid (CID 70107115) is 2-[[N-[5-[1-(3-benzoylphenyl)ethyl]-2-methyl-1,2,4-triazol-3-yl]-C-morpholin-4-ylcarbonimidoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[N-[5-[1-(3-benzoylphenyl)ethyl]-2-methyl-1,2,4-triazol-3-yl]-C-morpholin-4-ylcarbonimidoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[N-[5-[1-(3-benzoylphenyl)ethyl]-2-methyl-1,2,4-triazol-3-yl]-C-morpholin-4-ylcarbonimidoyl]-methylamino]acetic acid is CC(c1cccc(C(=O)c2ccccc2)c1)c1nc(N=C(N(C)CC(=O)O)N2CCOCC2)n(C)n1.
What is the InChIKey of 2-[[N-[5-[1-(3-benzoylphenyl)ethyl]-2-methyl-1,2,4-triazol-3-yl]-C-morpholin-4-ylcarbonimidoyl]-methylamino]acetic acid?
The InChIKey is XQYARFXAUWUUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-18(20-10-7-11-21(16-20)23(35)19-8-5-4-6-9-19)24-27-25(31(3)29-24)28-26(30(2)17-22(33)34)32-12-14-36-15-13-32/h4-11,16,18H,12-15,17H2,1-3H3,(H,33,34).
What are the key properties of 2-[[N-[5-[1-(3-benzoylphenyl)ethyl]-2-methyl-1,2,4-triazol-3-yl]-C-morpholin-4-ylcarbonimidoyl]-methylamino]acetic acid?
2-[[N-[5-[1-(3-benzoylphenyl)ethyl]-2-methyl-1,2,4-triazol-3-yl]-C-morpholin-4-ylcarbonimidoyl]-methylamino]acetic acid has a molecular weight of 490.56 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[5-[1-(3-benzoylphenyl)ethyl]-2-methyl-1,2,4-triazol-3-yl]-C-morpholin-4-ylcarbonimidoyl]-methylamino]acetic acid is sourced from PubChem (CID 70107115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).