methyl 3-[(Z)-N'-(2-methylanilino)carbamimidoyl]benzoate

C16H17N3O2 — CID 140531463

IUPACmethyl 3-[(Z)-N'-(2-methylanilino)carbamimidoyl]benzoate
SMILESCOC(=O)c1cccc(/C(N)=N/Nc2ccccc2C)c1
InChIInChI=1S/C16H17N3O2/c1-11-6-3-4-9-14(11)18-19-15(17)12-7-5-8-13(10-12)16(20)21-2/h3-10,18H,1-2H3,(H2,17,19)
InChIKeyWUVRRYKHDHLDHH-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.51
Rot. Bonds4

About methyl 3-[(Z)-N'-(2-methylanilino)carbamimidoyl]benzoate

methyl 3-[(Z)-N'-(2-methylanilino)carbamimidoyl]benzoate (PubChem CID 140531463) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl 3-[(Z)-N'-(2-methylanilino)carbamimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(Z)-N'-(2-methylanilino)carbamimidoyl]benzoate
PubChem CID140531463
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Namemethyl 3-[(Z)-N'-(2-methylanilino)carbamimidoyl]benzoate
SMILESCOC(=O)c1cccc(/C(N)=N/Nc2ccccc2C)c1
InChIInChI=1S/C16H17N3O2/c1-11-6-3-4-9-14(11)18-19-15(17)12-7-5-8-13(10-12)16(20)21-2/h3-10,18H,1-2H3,(H2,17,19)
InChIKeyWUVRRYKHDHLDHH-UHFFFAOYSA-N
XLogP2.51
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 143509300
methyl 3-aminobenzoate;1,2-xylene
CID 174602460
CID 70265363
CID 70265363
CID 159558349
CID 159558349
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
[amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium
CID 6347246
methyl 3-carbamoyloxybenzoate
CID 795113
methyl 3-acetylbenzoate
CID 15094405
methyl 3-methoxy-4-(2-methylanilino)benzoate
CID 69185504
methyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate
CID 109034018
methyl 3-(benzamidocarbamoyl)benzoate
CID 17175438
methyl 3-(hydrazinecarbonyl)benzoate;hydrochloride
CID 122507435

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-N'-(2-methylanilino)carbamimidoyl]benzoate?
The IUPAC name of methyl 3-[(Z)-N'-(2-methylanilino)carbamimidoyl]benzoate (CID 140531463) is methyl 3-[(Z)-N'-(2-methylanilino)carbamimidoyl]benzoate.
What is the SMILES notation for methyl 3-[(Z)-N'-(2-methylanilino)carbamimidoyl]benzoate?
The canonical SMILES for methyl 3-[(Z)-N'-(2-methylanilino)carbamimidoyl]benzoate is COC(=O)c1cccc(/C(N)=N/Nc2ccccc2C)c1.
What is the InChIKey of methyl 3-[(Z)-N'-(2-methylanilino)carbamimidoyl]benzoate?
The InChIKey is WUVRRYKHDHLDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11-6-3-4-9-14(11)18-19-15(17)12-7-5-8-13(10-12)16(20)21-2/h3-10,18H,1-2H3,(H2,17,19).
What are the key properties of methyl 3-[(Z)-N'-(2-methylanilino)carbamimidoyl]benzoate?
methyl 3-[(Z)-N'-(2-methylanilino)carbamimidoyl]benzoate has a molecular weight of 283.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-N'-(2-methylanilino)carbamimidoyl]benzoate is sourced from PubChem (CID 140531463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).