methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate

C17H18N2O3 — CID 141260182

IUPACmethyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(/C(N)=N/Cc2ccccc2)c1
InChIInChI=1S/C17H18N2O3/c1-21-15-9-8-13(17(20)22-2)10-14(15)16(18)19-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H2,18,19)
InChIKeyMKSLTISNCALYDN-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.39
Rot. Bonds5

About methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate

methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate (PubChem CID 141260182) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate
PubChem CID141260182
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namemethyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(/C(N)=N/Cc2ccccc2)c1
InChIInChI=1S/C17H18N2O3/c1-21-15-9-8-13(17(20)22-2)10-14(15)16(18)19-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H2,18,19)
InChIKeyMKSLTISNCALYDN-UHFFFAOYSA-N
XLogP2.39
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate;hydrochloride
CID 141260181
methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate
CID 51063639
methyl 3-acetyl-4-methoxybenzoate
CID 10798398
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate
CID 66622428
methyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024056
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299
methyl 5-[[amino-(2-phenylmethoxyphenyl)methylidene]amino]-2-methoxybenzoate
CID 155167097
methyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate
CID 54202890
benzyl 4-methoxy-3-(2-methoxy-2-oxoethoxy)benzoate
CID 52644904

Frequently Asked Questions

What is the IUPAC name of methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate?
The IUPAC name of methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate (CID 141260182) is methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate.
What is the SMILES notation for methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate?
The canonical SMILES for methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate is COC(=O)c1ccc(OC)c(/C(N)=N/Cc2ccccc2)c1.
What is the InChIKey of methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate?
The InChIKey is MKSLTISNCALYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-21-15-9-8-13(17(20)22-2)10-14(15)16(18)19-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H2,18,19).
What are the key properties of methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate?
methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate has a molecular weight of 298.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate is sourced from PubChem (CID 141260182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).