methyl 2-methoxy-5-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzoate

C16H22N6O3 — CID 111705553

IUPACmethyl 2-methoxy-5-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzoate
SMILESC/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)NCc1ncnn1C
InChIInChI=1S/C16H22N6O3/c1-17-16(19-9-14-20-10-21-22(14)2)18-8-11-5-6-13(24-3)12(7-11)15(23)25-4/h5-7,10H,8-9H2,1-4H3,(H2,17,18,19)
InChIKeyATCCJICLHJTYOF-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.48
Rot. Bonds6

About methyl 2-methoxy-5-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzoate

methyl 2-methoxy-5-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzoate (PubChem CID 111705553) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl 2-methoxy-5-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzoate
PubChem CID111705553
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Namemethyl 2-methoxy-5-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzoate
SMILESC/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)NCc1ncnn1C
InChIInChI=1S/C16H22N6O3/c1-17-16(19-9-14-20-10-21-22(14)2)18-8-11-5-6-13(24-3)12(7-11)15(23)25-4/h5-7,10H,8-9H2,1-4H3,(H2,17,18,19)
InChIKeyATCCJICLHJTYOF-UHFFFAOYSA-N
XLogP0.48
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-methoxy-5-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzoate with MolForge

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Related Compounds

1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705607
methyl 5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111232807
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707429
methyl 2-methoxy-5-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111376377
methyl 5-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111890874
methyl 5-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111868218
methyl 5-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 110934897
methyl 2-methoxy-5-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzoate;hydroiodide
CID 110981218
methyl 5-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111873610
methyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111236987
methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111162082
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707785

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-methoxy-5-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzoate (CID 111705553) is methyl 2-methoxy-5-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-methoxy-5-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-methoxy-5-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzoate is C/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)NCc1ncnn1C.
What is the InChIKey of methyl 2-methoxy-5-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzoate?
The InChIKey is ATCCJICLHJTYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-17-16(19-9-14-20-10-21-22(14)2)18-8-11-5-6-13(24-3)12(7-11)15(23)25-4/h5-7,10H,8-9H2,1-4H3,(H2,17,18,19).
What are the key properties of methyl 2-methoxy-5-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzoate?
methyl 2-methoxy-5-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzoate has a molecular weight of 346.39 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzoate is sourced from PubChem (CID 111705553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).