[[1-amino-2-(4-methoxycarbonylphenyl)ethylidene]amino]-methylcarbamic acid

C12H15N3O4 — CID 175978925

IUPAC[[1-amino-2-(4-methoxycarbonylphenyl)ethylidene]amino]-methylcarbamic acid
SMILESCOC(=O)c1ccc(CC(N)=NN(C)C(=O)O)cc1
InChIInChI=1S/C12H15N3O4/c1-15(12(17)18)14-10(13)7-8-3-5-9(6-4-8)11(16)19-2/h3-6H,7H2,1-2H3,(H2,13,14)(H,17,18)
InChIKeyCQOQUDMCFITBMQ-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.90
Rot. Bonds4

About [[1-amino-2-(4-methoxycarbonylphenyl)ethylidene]amino]-methylcarbamic acid

[[1-amino-2-(4-methoxycarbonylphenyl)ethylidene]amino]-methylcarbamic acid (PubChem CID 175978925) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is [[1-amino-2-(4-methoxycarbonylphenyl)ethylidene]amino]-methylcarbamic acid.

Molecular Properties

Compound Name[[1-amino-2-(4-methoxycarbonylphenyl)ethylidene]amino]-methylcarbamic acid
PubChem CID175978925
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name[[1-amino-2-(4-methoxycarbonylphenyl)ethylidene]amino]-methylcarbamic acid
SMILESCOC(=O)c1ccc(CC(N)=NN(C)C(=O)O)cc1
InChIInChI=1S/C12H15N3O4/c1-15(12(17)18)14-10(13)7-8-3-5-9(6-4-8)11(16)19-2/h3-6H,7H2,1-2H3,(H2,13,14)(H,17,18)
InChIKeyCQOQUDMCFITBMQ-UHFFFAOYSA-N
XLogP0.90
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.90
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

2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
methyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 58127823
3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid
CID 15044862
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid
CID 57123056
methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate
CID 66622428
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 4-[(2,2-dimethylhydrazinyl)methyl]benzoate
CID 83006457
methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate
CID 70071463
methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 54485631
methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate
CID 55025135
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-(4-methoxycarbonylphenyl)ethylidene]amino]-methylcarbamic acid?
The IUPAC name of [[1-amino-2-(4-methoxycarbonylphenyl)ethylidene]amino]-methylcarbamic acid (CID 175978925) is [[1-amino-2-(4-methoxycarbonylphenyl)ethylidene]amino]-methylcarbamic acid.
What is the SMILES notation for [[1-amino-2-(4-methoxycarbonylphenyl)ethylidene]amino]-methylcarbamic acid?
The canonical SMILES for [[1-amino-2-(4-methoxycarbonylphenyl)ethylidene]amino]-methylcarbamic acid is COC(=O)c1ccc(CC(N)=NN(C)C(=O)O)cc1.
What is the InChIKey of [[1-amino-2-(4-methoxycarbonylphenyl)ethylidene]amino]-methylcarbamic acid?
The InChIKey is CQOQUDMCFITBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-15(12(17)18)14-10(13)7-8-3-5-9(6-4-8)11(16)19-2/h3-6H,7H2,1-2H3,(H2,13,14)(H,17,18).
What are the key properties of [[1-amino-2-(4-methoxycarbonylphenyl)ethylidene]amino]-methylcarbamic acid?
[[1-amino-2-(4-methoxycarbonylphenyl)ethylidene]amino]-methylcarbamic acid has a molecular weight of 265.27 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(4-methoxycarbonylphenyl)ethylidene]amino]-methylcarbamic acid is sourced from PubChem (CID 175978925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).