methyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate

C20H23N3O5 — CID 111844081

IUPACmethyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCc1ccc(OC)c(C(=O)OC)c1
InChIInChI=1S/C20H23N3O5/c1-21-20(23-11-14-5-7-17-18(9-14)28-12-27-17)22-10-13-4-6-16(25-2)15(8-13)19(24)26-3/h4-9H,10-12H2,1-3H3,(H2,21,22,23)
InChIKeyBFTLZEYVLQAVRS-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.08
Rot. Bonds6

About methyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate

methyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate (PubChem CID 111844081) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
PubChem CID111844081
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Namemethyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCc1ccc(OC)c(C(=O)OC)c1
InChIInChI=1S/C20H23N3O5/c1-21-20(23-11-14-5-7-17-18(9-14)28-12-27-17)22-10-13-4-6-16(25-2)15(8-13)19(24)26-3/h4-9H,10-12H2,1-3H3,(H2,21,22,23)
InChIKeyBFTLZEYVLQAVRS-UHFFFAOYSA-N
XLogP2.08
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate with MolForge

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Related Compounds

methyl 5-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111843371
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111843784
methyl 5-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111868218
methyl 5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111232807
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111846012
methyl 2-methoxy-5-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111376377
methyl 5-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111873610
methyl 5-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 110934897
methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111878780
methyl 2-methoxy-5-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzoate;hydroiodide
CID 110981218
methyl 2-methoxy-5-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111259490
methyl 5-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111902120

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate (CID 111844081) is methyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate is C/N=C(/NCc1ccc2c(c1)OCO2)NCc1ccc(OC)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate?
The InChIKey is BFTLZEYVLQAVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-21-20(23-11-14-5-7-17-18(9-14)28-12-27-17)22-10-13-4-6-16(25-2)15(8-13)19(24)26-3/h4-9H,10-12H2,1-3H3,(H2,21,22,23).
What are the key properties of methyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate has a molecular weight of 385.42 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 111844081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).