methyl 3-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]methyl]-5-[(3-methoxybenzoyl)amino]benzoate

C23H25N5O5 — CID 42275276

IUPACmethyl 3-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]methyl]-5-[(3-methoxybenzoyl)amino]benzoate
SMILESCOC(=O)c1cc(CNC(=O)Cn2nc(C)nc2C)cc(NC(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C23H25N5O5/c1-14-25-15(2)28(27-14)13-21(29)24-12-16-8-18(23(31)33-4)10-19(9-16)26-22(30)17-6-5-7-20(11-17)32-3/h5-11H,12-13H2,1-4H3,(H,24,29)(H,26,30)
InChIKeyDGKNFSTWEODCKG-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.26
Rot. Bonds8

About methyl 3-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]methyl]-5-[(3-methoxybenzoyl)amino]benzoate

methyl 3-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]methyl]-5-[(3-methoxybenzoyl)amino]benzoate (PubChem CID 42275276) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is methyl 3-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]methyl]-5-[(3-methoxybenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]methyl]-5-[(3-methoxybenzoyl)amino]benzoate
PubChem CID42275276
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Namemethyl 3-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]methyl]-5-[(3-methoxybenzoyl)amino]benzoate
SMILESCOC(=O)c1cc(CNC(=O)Cn2nc(C)nc2C)cc(NC(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C23H25N5O5/c1-14-25-15(2)28(27-14)13-21(29)24-12-16-8-18(23(31)33-4)10-19(9-16)26-22(30)17-6-5-7-20(11-17)32-3/h5-11H,12-13H2,1-4H3,(H,24,29)(H,26,30)
InChIKeyDGKNFSTWEODCKG-UHFFFAOYSA-N
XLogP2.26
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]methyl]-5-[(3-methoxybenzoyl)amino]benzoate with MolForge

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Related Compounds

methyl 3-(aminomethyl)-5-[(3-methoxybenzoyl)amino]benzoate
CID 118759148
methyl 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-5-[(3-methoxybenzoyl)amino]benzoate
CID 42431459
N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methoxybenzamide
CID 30862726
[3-[[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929211
methyl 3-[[(3,5-dimethoxybenzoyl)amino]methyl]-5-[(2-phenylacetyl)amino]benzoate
CID 42406364
N-(3-ethylphenyl)-3-methoxybenzamide
CID 896052
methyl 4-[[2-[(3-methoxybenzoyl)amino]acetyl]amino]benzoate
CID 26583191
dimethyl 5-[(3-propan-2-yloxybenzoyl)amino]benzene-1,3-dicarboxylate
CID 1339052
3-fluoro-N-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]benzamide
CID 55894310
methyl 3-[(2-methoxybenzoyl)amino]-5-[[[2-(2-methylphenyl)acetyl]amino]methyl]benzoate
CID 42366604
methyl 3-[[(3-fluorobenzoyl)amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate
CID 25290649
methyl 3-[(naphthalene-2-carbonylamino)methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate
CID 26319198

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]methyl]-5-[(3-methoxybenzoyl)amino]benzoate?
The IUPAC name of methyl 3-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]methyl]-5-[(3-methoxybenzoyl)amino]benzoate (CID 42275276) is methyl 3-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]methyl]-5-[(3-methoxybenzoyl)amino]benzoate.
What is the SMILES notation for methyl 3-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]methyl]-5-[(3-methoxybenzoyl)amino]benzoate?
The canonical SMILES for methyl 3-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]methyl]-5-[(3-methoxybenzoyl)amino]benzoate is COC(=O)c1cc(CNC(=O)Cn2nc(C)nc2C)cc(NC(=O)c2cccc(OC)c2)c1.
What is the InChIKey of methyl 3-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]methyl]-5-[(3-methoxybenzoyl)amino]benzoate?
The InChIKey is DGKNFSTWEODCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-14-25-15(2)28(27-14)13-21(29)24-12-16-8-18(23(31)33-4)10-19(9-16)26-22(30)17-6-5-7-20(11-17)32-3/h5-11H,12-13H2,1-4H3,(H,24,29)(H,26,30).
What are the key properties of methyl 3-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]methyl]-5-[(3-methoxybenzoyl)amino]benzoate?
methyl 3-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]methyl]-5-[(3-methoxybenzoyl)amino]benzoate has a molecular weight of 451.48 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]methyl]-5-[(3-methoxybenzoyl)amino]benzoate is sourced from PubChem (CID 42275276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).