2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide

C19H20BrN3O4 — CID 19189609

IUPAC2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
SMILESCC(C)(C)c1cc(Br)ccc1OCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20BrN3O4/c1-19(2,3)16-10-14(20)7-8-17(16)27-12-18(24)22-21-11-13-5-4-6-15(9-13)23(25)26/h4-11H,12H2,1-3H3,(H,22,24)/b21-11+
InChIKeyQMQHJQDYFWBNPF-SRZZPIQSSA-N
MW434.29 g/mol
LogP4.18
Rot. Bonds6

About 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide

2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide (PubChem CID 19189609) has the molecular formula C19H20BrN3O4 and a molecular weight of 434.29 g/mol. Its IUPAC name is 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
PubChem CID19189609
Molecular FormulaC19H20BrN3O4
Molecular Weight434.29 g/mol
Exact Mass433.06
IUPAC Name2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
SMILESCC(C)(C)c1cc(Br)ccc1OCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20BrN3O4/c1-19(2,3)16-10-14(20)7-8-17(16)27-12-18(24)22-21-11-13-5-4-6-15(9-13)23(25)26/h4-11H,12H2,1-3H3,(H,22,24)/b21-11+
InChIKeyQMQHJQDYFWBNPF-SRZZPIQSSA-N
XLogP4.18
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 19189602
2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 19189754
2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6898857
2-(2-tert-butylphenoxy)-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 19165090
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 19207826
2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 774611
2-(4-methylphenoxy)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5404935
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 5230409
2-[2-bromo-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 3097122
2-(3-methoxyphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 19208624
N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7038077
N-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-tert-butylphenoxy)acetamide
CID 7334233

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide (CID 19189609) is 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide is CC(C)(C)c1cc(Br)ccc1OCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is QMQHJQDYFWBNPF-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H20BrN3O4/c1-19(2,3)16-10-14(20)7-8-17(16)27-12-18(24)22-21-11-13-5-4-6-15(9-13)23(25)26/h4-11H,12H2,1-3H3,(H,22,24)/b21-11+.
What are the key properties of 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 434.29 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 19189609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).