[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate

C17H20N4O3 — CID 19294160

IUPAC[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1noc2c1CC(C)CC2
InChIInChI=1S/C17H20N4O3/c1-9-6-7-14-12(8-9)15(20-23-14)17(22)24-21-16(19)11-4-3-5-13(18)10(11)2/h3-5,9H,6-8,18H2,1-2H3,(H2,19,21)
InChIKeyNCPGFWANKBIOBN-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.17
Rot. Bonds3

About [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate (PubChem CID 19294160) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate
PubChem CID19294160
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1noc2c1CC(C)CC2
InChIInChI=1S/C17H20N4O3/c1-9-6-7-14-12(8-9)15(20-23-14)17(22)24-21-16(19)11-4-3-5-13(18)10(11)2/h3-5,9H,6-8,18H2,1-2H3,(H2,19,21)
InChIKeyNCPGFWANKBIOBN-UHFFFAOYSA-N
XLogP2.17
TPSA116.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate?
The IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate (CID 19294160) is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate.
What is the SMILES notation for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate?
The canonical SMILES for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate is Cc1c(N)cccc1/C(N)=N/OC(=O)c1noc2c1CC(C)CC2.
What is the InChIKey of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate?
The InChIKey is NCPGFWANKBIOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-9-6-7-14-12(8-9)15(20-23-14)17(22)24-21-16(19)11-4-3-5-13(18)10(11)2/h3-5,9H,6-8,18H2,1-2H3,(H2,19,21).
What are the key properties of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate?
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate is sourced from PubChem (CID 19294160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).