[(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate

C23H29N3O4 — CID 129395567

IUPAC[(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)O/N=C(/N)Cc2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H29N3O4/c1-22(2,3)17-12-16(13-18(14-17)23(4,5)6)21(27)30-25-20(24)11-15-7-9-19(10-8-15)26(28)29/h7-10,12-14H,11H2,1-6H3,(H2,24,25)
InChIKeyONOKGEZPCIIQLK-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.86
Rot. Bonds5

About [(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate

[(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate (PubChem CID 129395567) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is [(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate.

Molecular Properties

Compound Name[(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate
PubChem CID129395567
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name[(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)O/N=C(/N)Cc2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H29N3O4/c1-22(2,3)17-12-16(13-18(14-17)23(4,5)6)21(27)30-25-20(24)11-15-7-9-19(10-8-15)26(28)29/h7-10,12-14H,11H2,1-6H3,(H2,24,25)
InChIKeyONOKGEZPCIIQLK-UHFFFAOYSA-N
XLogP4.86
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.86
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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Related Compounds

[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate
CID 2913010
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate
CID 5361930
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate
CID 2862123
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate
CID 2889574
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] naphthalene-2-carboxylate
CID 5346107
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate
CID 3780137
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate
CID 2876830
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
N'-[(4-nitrophenyl)methoxy]-2-phenylethanimidamide
CID 52530036
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885591
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate
CID 5348128

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate?
The IUPAC name of [(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate (CID 129395567) is [(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate.
What is the SMILES notation for [(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate?
The canonical SMILES for [(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate is CC(C)(C)c1cc(C(=O)O/N=C(/N)Cc2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c1.
What is the InChIKey of [(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate?
The InChIKey is ONOKGEZPCIIQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-22(2,3)17-12-16(13-18(14-17)23(4,5)6)21(27)30-25-20(24)11-15-7-9-19(10-8-15)26(28)29/h7-10,12-14H,11H2,1-6H3,(H2,24,25).
What are the key properties of [(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate?
[(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate has a molecular weight of 411.50 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate is sourced from PubChem (CID 129395567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).