N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide

C15H15BrN3O+ — CID 6132667

IUPACN-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESC/C(=N/NC(=O)C[n+]1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrN3O/c1-12(13-5-7-14(16)8-6-13)17-18-15(20)11-19-9-3-2-4-10-19/h2-10H,11H2,1H3/p+1/b17-12-
InChIKeyZUGXMOZLSHNGKO-ATVHPVEESA-O
MW333.21 g/mol
LogP2.28
Rot. Bonds4

About N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide

N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide (PubChem CID 6132667) has the molecular formula C15H15BrN3O+ and a molecular weight of 333.21 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
PubChem CID6132667
Molecular FormulaC15H15BrN3O+
Molecular Weight333.21 g/mol
Exact Mass332.04
IUPAC NameN-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESC/C(=N/NC(=O)C[n+]1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrN3O/c1-12(13-5-7-14(16)8-6-13)17-18-15(20)11-19-9-3-2-4-10-19/h2-10H,11H2,1H3/p+1/b17-12-
InChIKeyZUGXMOZLSHNGKO-ATVHPVEESA-O
XLogP2.28
TPSA45.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate
CID 4506218
N-[1-(4-bromophenyl)ethylideneamino]-2-phenylacetamide
CID 780756
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 136762982
N-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 4506053
N-[1-(2-chlorophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 4506221
N,N'-bis[1-(4-bromophenyl)ethylideneamino]heptanediamide
CID 4582452
N-[(E)-1-(4-bromophenyl)ethylideneamino]-2-nitroacetamide
CID 51342256
N-[(E)-1-(3-methylquinoxalin-2-yl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 43835788
N-[1-(4-bromophenyl)ethylideneamino]-2-(1-methylpyrrol-2-yl)acetamide
CID 697308
benzyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamate
CID 146162369
N-[(E)-1-(4-bromophenyl)ethylideneamino]-2-(4-methylanilino)acetamide
CID 5457542
2-(3-bromophenoxy)-N-[1-(4-bromophenyl)ethylideneamino]acetamide
CID 1124773

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The IUPAC name of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide (CID 6132667) is N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The canonical SMILES for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide is C/C(=N/NC(=O)C[n+]1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The InChIKey is ZUGXMOZLSHNGKO-ATVHPVEESA-O. The full InChI is InChI=1S/C15H14BrN3O/c1-12(13-5-7-14(16)8-6-13)17-18-15(20)11-19-9-3-2-4-10-19/h2-10H,11H2,1H3/p+1/b17-12-.
What are the key properties of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide?
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide has a molecular weight of 333.21 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide is sourced from PubChem (CID 6132667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).