2-amino-N-[(E)-[1-(4-bromophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethylidene]amino]benzamide

C19H17BrN6O3 — CID 72546030

IUPAC2-amino-N-[(E)-[1-(4-bromophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethylidene]amino]benzamide
SMILESCc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccccc1N)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN6O3/c1-12-22-10-18(26(28)29)25(12)11-17(13-6-8-14(20)9-7-13)23-24-19(27)15-4-2-3-5-16(15)21/h2-10H,11,21H2,1H3,(H,24,27)/b23-17-
InChIKeyYIKPLJBZSZRMQO-QJOMJCCJSA-N
MW457.29 g/mol
LogP3.28
Rot. Bonds6

About 2-amino-N-[(E)-[1-(4-bromophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethylidene]amino]benzamide

2-amino-N-[(E)-[1-(4-bromophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethylidene]amino]benzamide (PubChem CID 72546030) has the molecular formula C19H17BrN6O3 and a molecular weight of 457.29 g/mol. Its IUPAC name is 2-amino-N-[(E)-[1-(4-bromophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethylidene]amino]benzamide.

Molecular Properties

Compound Name2-amino-N-[(E)-[1-(4-bromophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethylidene]amino]benzamide
PubChem CID72546030
Molecular FormulaC19H17BrN6O3
Molecular Weight457.29 g/mol
Exact Mass456.05
IUPAC Name2-amino-N-[(E)-[1-(4-bromophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethylidene]amino]benzamide
SMILESCc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccccc1N)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN6O3/c1-12-22-10-18(26(28)29)25(12)11-17(13-6-8-14(20)9-7-13)23-24-19(27)15-4-2-3-5-16(15)21/h2-10H,11,21H2,1H3,(H,24,27)/b23-17-
InChIKeyYIKPLJBZSZRMQO-QJOMJCCJSA-N
XLogP3.28
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.29
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 538001
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CID 796032
2-methoxy-N'-[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]benzohydrazide
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4-bromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline
CID 79533522
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 71658493
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene
CID 134326780
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
2-amino-N-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]benzamide
CID 21370947
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
N-(4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 2966638
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid
CID 174870539

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(E)-[1-(4-bromophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethylidene]amino]benzamide?
The IUPAC name of 2-amino-N-[(E)-[1-(4-bromophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethylidene]amino]benzamide (CID 72546030) is 2-amino-N-[(E)-[1-(4-bromophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethylidene]amino]benzamide.
What is the SMILES notation for 2-amino-N-[(E)-[1-(4-bromophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethylidene]amino]benzamide?
The canonical SMILES for 2-amino-N-[(E)-[1-(4-bromophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethylidene]amino]benzamide is Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccccc1N)c1ccc(Br)cc1.
What is the InChIKey of 2-amino-N-[(E)-[1-(4-bromophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethylidene]amino]benzamide?
The InChIKey is YIKPLJBZSZRMQO-QJOMJCCJSA-N. The full InChI is InChI=1S/C19H17BrN6O3/c1-12-22-10-18(26(28)29)25(12)11-17(13-6-8-14(20)9-7-13)23-24-19(27)15-4-2-3-5-16(15)21/h2-10H,11,21H2,1H3,(H,24,27)/b23-17-.
What are the key properties of 2-amino-N-[(E)-[1-(4-bromophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethylidene]amino]benzamide?
2-amino-N-[(E)-[1-(4-bromophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethylidene]amino]benzamide has a molecular weight of 457.29 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(E)-[1-(4-bromophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethylidene]amino]benzamide is sourced from PubChem (CID 72546030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).