[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-tert-butylbenzoate

C19H21N3O4 — CID 2743215

IUPAC[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)ON=C(N)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H21N3O4/c1-19(2,3)15-8-6-14(7-9-15)18(23)26-21-17(20)12-13-4-10-16(11-5-13)22(24)25/h4-11H,12H2,1-3H3,(H2,20,21)
InChIKeyYJWNHRLZCSAASF-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.56
Rot. Bonds5

About [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-tert-butylbenzoate

[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-tert-butylbenzoate (PubChem CID 2743215) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-tert-butylbenzoate
PubChem CID2743215
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)ON=C(N)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H21N3O4/c1-19(2,3)15-8-6-14(7-9-15)18(23)26-21-17(20)12-13-4-10-16(11-5-13)22(24)25/h4-11H,12H2,1-3H3,(H2,20,21)
InChIKeyYJWNHRLZCSAASF-UHFFFAOYSA-N
XLogP3.56
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.56
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': 'nitro_group', '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 [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-tert-butylbenzoate?
The IUPAC name of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-tert-butylbenzoate (CID 2743215) is [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-tert-butylbenzoate.
What is the SMILES notation for [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-tert-butylbenzoate?
The canonical SMILES for [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)ON=C(N)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-tert-butylbenzoate?
The InChIKey is YJWNHRLZCSAASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-19(2,3)15-8-6-14(7-9-15)18(23)26-21-17(20)12-13-4-10-16(11-5-13)22(24)25/h4-11H,12H2,1-3H3,(H2,20,21).
What are the key properties of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-tert-butylbenzoate?
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-tert-butylbenzoate has a molecular weight of 355.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-tert-butylbenzoate is sourced from PubChem (CID 2743215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).