N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide

C21H25BrN2O2 — CID 51061812

IUPACN-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide
SMILESCCCOc1ccc(Br)cc1/C=N/NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25BrN2O2/c1-5-12-26-19-11-10-18(22)13-16(19)14-23-24-20(25)15-6-8-17(9-7-15)21(2,3)4/h6-11,13-14H,5,12H2,1-4H3,(H,24,25)/b23-14+
InChIKeyBASWYSPBSBMHHY-OEAKJJBVSA-N
MW417.35 g/mol
LogP5.30
Rot. Bonds6

About N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide

N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide (PubChem CID 51061812) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide
PubChem CID51061812
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC NameN-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide
SMILESCCCOc1ccc(Br)cc1/C=N/NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25BrN2O2/c1-5-12-26-19-11-10-18(22)13-16(19)14-23-24-20(25)15-6-8-17(9-7-15)21(2,3)4/h6-11,13-14H,5,12H2,1-4H3,(H,24,25)/b23-14+
InChIKeyBASWYSPBSBMHHY-OEAKJJBVSA-N
XLogP5.30
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169716
N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 51391605
N-[(5-bromo-2-hexoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 3367560
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylbenzamide
CID 135604314
[4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3742851
ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate
CID 9076112
N,N'-bis[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 6021856
N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 4149823
N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126338966
N-[1-[2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3356682
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-2,4-dihydroxybenzamide
CID 51061150
3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 51061124

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide?
The IUPAC name of N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide (CID 51061812) is N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide?
The canonical SMILES for N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide is CCCOc1ccc(Br)cc1/C=N/NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide?
The InChIKey is BASWYSPBSBMHHY-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H25BrN2O2/c1-5-12-26-19-11-10-18(22)13-16(19)14-23-24-20(25)15-6-8-17(9-7-15)21(2,3)4/h6-11,13-14H,5,12H2,1-4H3,(H,24,25)/b23-14+.
What are the key properties of N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide?
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide has a molecular weight of 417.35 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide is sourced from PubChem (CID 51061812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).