methyl 3-(cyclopropyliminomethylamino)-4-methoxybenzoate

C13H16N2O3 — CID 54333094

IUPACmethyl 3-(cyclopropyliminomethylamino)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(N/C=N/C2CC2)c1
InChIInChI=1S/C13H16N2O3/c1-17-12-6-3-9(13(16)18-2)7-11(12)15-8-14-10-4-5-10/h3,6-8,10H,4-5H2,1-2H3,(H,14,15)
InChIKeySZRYTAFHXCIGRZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.08
Rot. Bonds5

About methyl 3-(cyclopropyliminomethylamino)-4-methoxybenzoate

methyl 3-(cyclopropyliminomethylamino)-4-methoxybenzoate (PubChem CID 54333094) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 3-(cyclopropyliminomethylamino)-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(cyclopropyliminomethylamino)-4-methoxybenzoate
PubChem CID54333094
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 3-(cyclopropyliminomethylamino)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(N/C=N/C2CC2)c1
InChIInChI=1S/C13H16N2O3/c1-17-12-6-3-9(13(16)18-2)7-11(12)15-8-14-10-4-5-10/h3,6-8,10H,4-5H2,1-2H3,(H,14,15)
InChIKeySZRYTAFHXCIGRZ-UHFFFAOYSA-N
XLogP2.08
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.08
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

N-(5-bromo-2-methoxyphenyl)-N'-cyclopropylmethanimidamide
CID 22663369
methyl 3-(methanesulfonamido)-4-methoxybenzoate
CID 5303011
methyl 4-methoxy-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 3408360
dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 51045820
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
CID 117063903
methyl 3-acetyl-4-methoxybenzoate
CID 10798398
dimethyl 2-[[2-(2-methoxy-5-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 9099944
ethyl 4-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 118792659
methyl 3-(benzenesulfonamido)-4-methoxybenzoate
CID 3804370
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
methyl 4-methoxy-3-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 3707700
methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate
CID 51063639

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopropyliminomethylamino)-4-methoxybenzoate?
The IUPAC name of methyl 3-(cyclopropyliminomethylamino)-4-methoxybenzoate (CID 54333094) is methyl 3-(cyclopropyliminomethylamino)-4-methoxybenzoate.
What is the SMILES notation for methyl 3-(cyclopropyliminomethylamino)-4-methoxybenzoate?
The canonical SMILES for methyl 3-(cyclopropyliminomethylamino)-4-methoxybenzoate is COC(=O)c1ccc(OC)c(N/C=N/C2CC2)c1.
What is the InChIKey of methyl 3-(cyclopropyliminomethylamino)-4-methoxybenzoate?
The InChIKey is SZRYTAFHXCIGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-17-12-6-3-9(13(16)18-2)7-11(12)15-8-14-10-4-5-10/h3,6-8,10H,4-5H2,1-2H3,(H,14,15).
What are the key properties of methyl 3-(cyclopropyliminomethylamino)-4-methoxybenzoate?
methyl 3-(cyclopropyliminomethylamino)-4-methoxybenzoate has a molecular weight of 248.28 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopropyliminomethylamino)-4-methoxybenzoate is sourced from PubChem (CID 54333094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).