[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate

C19H21Cl2N3O3 — CID 19293826

IUPAC[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate
SMILESCC(C)(C)C1CCc2onc(C(=O)O/N=C(\N)c3ccc(Cl)cc3Cl)c2C1
InChIInChI=1S/C19H21Cl2N3O3/c1-19(2,3)10-4-7-15-13(8-10)16(23-26-15)18(25)27-24-17(22)12-6-5-11(20)9-14(12)21/h5-6,9-10H,4,7-8H2,1-3H3,(H2,22,24)
InChIKeyBOVPRSNAJNEFAT-UHFFFAOYSA-N
MW410.30 g/mol
LogP4.61
Rot. Bonds3

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

[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate (PubChem CID 19293826) has the molecular formula C19H21Cl2N3O3 and a molecular weight of 410.30 g/mol. Its IUPAC name is [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate
PubChem CID19293826
Molecular FormulaC19H21Cl2N3O3
Molecular Weight410.30 g/mol
Exact Mass409.10
IUPAC Name[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate
SMILESCC(C)(C)C1CCc2onc(C(=O)O/N=C(\N)c3ccc(Cl)cc3Cl)c2C1
InChIInChI=1S/C19H21Cl2N3O3/c1-19(2,3)10-4-7-15-13(8-10)16(23-26-15)18(25)27-24-17(22)12-6-5-11(20)9-14(12)21/h5-6,9-10H,4,7-8H2,1-3H3,(H2,22,24)
InChIKeyBOVPRSNAJNEFAT-UHFFFAOYSA-N
XLogP4.61
TPSA90.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2,4-dichlorophenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate?
The IUPAC name of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate (CID 19293826) is [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate.
What is the SMILES notation for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate?
The canonical SMILES for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate is CC(C)(C)C1CCc2onc(C(=O)O/N=C(\N)c3ccc(Cl)cc3Cl)c2C1.
What is the InChIKey of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate?
The InChIKey is BOVPRSNAJNEFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O3/c1-19(2,3)10-4-7-15-13(8-10)16(23-26-15)18(25)27-24-17(22)12-6-5-11(20)9-14(12)21/h5-6,9-10H,4,7-8H2,1-3H3,(H2,22,24).
What are the key properties of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate?
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate has a molecular weight of 410.30 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate is sourced from PubChem (CID 19293826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).