methyl 2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]benzoate

C17H18N4O3 — CID 14211291

IUPACmethyl 2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc(CN=C(N)N)cc1
InChIInChI=1S/C17H18N4O3/c1-24-16(23)13-4-2-3-5-14(13)21-15(22)12-8-6-11(7-9-12)10-20-17(18)19/h2-9H,10H2,1H3,(H,21,22)(H4,18,19,20)
InChIKeyVAAPQWFHUQVUCL-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.50
Rot. Bonds5

About methyl 2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]benzoate

methyl 2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]benzoate (PubChem CID 14211291) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is methyl 2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]benzoate
PubChem CID14211291
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Namemethyl 2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc(CN=C(N)N)cc1
InChIInChI=1S/C17H18N4O3/c1-24-16(23)13-4-2-3-5-14(13)21-15(22)12-8-6-11(7-9-12)10-20-17(18)19/h2-9H,10H2,1H3,(H,21,22)(H4,18,19,20)
InChIKeyVAAPQWFHUQVUCL-UHFFFAOYSA-N
XLogP1.50
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.50
H-Bond Donors ≤ 53
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 2-[[4-(cyanomethyl)benzoyl]amino]benzoate
CID 82179452
methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate
CID 66622428
methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
ethyl 2-[(4-methoxycarbonylbenzoyl)amino]benzoate
CID 16604959
(4-carbamoylphenyl)methyl 2-benzamidobenzoate
CID 17410103
methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate
CID 21244031
methyl 2-[[4-(2-methylphenyl)benzoyl]amino]benzoate
CID 58981232
methyl 2-[(4-pentoxybenzoyl)amino]benzoate
CID 4935100
methyl 4-[[2-(methylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178306
methyl 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]benzoate
CID 100584704
2-[[4-(bromomethyl)benzoyl]amino]benzamide
CID 102850971
(4-iodophenyl)methyl 2-benzamidobenzoate
CID 4601230

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]benzoate (CID 14211291) is methyl 2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccc(CN=C(N)N)cc1.
What is the InChIKey of methyl 2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]benzoate?
The InChIKey is VAAPQWFHUQVUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-24-16(23)13-4-2-3-5-14(13)21-15(22)12-8-6-11(7-9-12)10-20-17(18)19/h2-9H,10H2,1H3,(H,21,22)(H4,18,19,20).
What are the key properties of methyl 2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]benzoate?
methyl 2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]benzoate has a molecular weight of 326.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 14211291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).