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

C17H19ClN2O3 — CID 141260181

IUPACmethyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate;hydrochloride
SMILESCOC(=O)c1ccc(OC)c(/C(N)=N/Cc2ccccc2)c1.Cl
InChIInChI=1S/C17H18N2O3.ClH/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);1H
InChIKeyFVVBUOKWUFWBHW-UHFFFAOYSA-N
MW334.80 g/mol
LogP2.81
Rot. Bonds5

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

methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate;hydrochloride (PubChem CID 141260181) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate;hydrochloride
PubChem CID141260181
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Namemethyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate;hydrochloride
SMILESCOC(=O)c1ccc(OC)c(/C(N)=N/Cc2ccccc2)c1.Cl
InChIInChI=1S/C17H18N2O3.ClH/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);1H
InChIKeyFVVBUOKWUFWBHW-UHFFFAOYSA-N
XLogP2.81
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 52.81
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'}

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Related Compounds

methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate
CID 141260182
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;hydrochloride?
The IUPAC name of methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate;hydrochloride (CID 141260181) is methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate;hydrochloride.
What is the SMILES notation for methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate;hydrochloride?
The canonical SMILES for methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate;hydrochloride is COC(=O)c1ccc(OC)c(/C(N)=N/Cc2ccccc2)c1.Cl.
What is the InChIKey of methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate;hydrochloride?
The InChIKey is FVVBUOKWUFWBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3.ClH/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);1H.
What are the key properties of methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate;hydrochloride?
methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate;hydrochloride has a molecular weight of 334.80 g/mol, XLogP of 2.81, 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;hydrochloride is sourced from PubChem (CID 141260181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).