N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide

C18H17BrN4O4 — CID 11517656

IUPACN-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
SMILESCOc1ccc(Br)cc1CCNC(=O)Cn1cnc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C18H17BrN4O4/c1-27-16-6-5-13(19)9-12(16)7-8-20-17(24)10-22-11-21-14-3-2-4-15(18(14)22)23(25)26/h2-6,9,11H,7-8,10H2,1H3,(H,20,24)
InChIKeyWLXHTDFRWXGUOM-UHFFFAOYSA-N
MW433.26 g/mol
LogP3.07
Rot. Bonds7

About N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide

N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide (PubChem CID 11517656) has the molecular formula C18H17BrN4O4 and a molecular weight of 433.26 g/mol. Its IUPAC name is N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
PubChem CID11517656
Molecular FormulaC18H17BrN4O4
Molecular Weight433.26 g/mol
Exact Mass432.04
IUPAC NameN-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
SMILESCOc1ccc(Br)cc1CCNC(=O)Cn1cnc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C18H17BrN4O4/c1-27-16-6-5-13(19)9-12(16)7-8-20-17(24)10-22-11-21-14-3-2-4-15(18(14)22)23(25)26/h2-6,9,11H,7-8,10H2,1H3,(H,20,24)
InChIKeyWLXHTDFRWXGUOM-UHFFFAOYSA-N
XLogP3.07
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(methylamino)acetamide
CID 115152018
N-[3,5-bis(2-ethoxyethoxy)phenyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
CID 69264166
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-methylpropanamide
CID 110788017
methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate
CID 115142532
2-(7-nitrobenzimidazol-1-yl)-N-[1-(6-propan-2-yloxy-3-pyridinyl)ethyl]acetamide
CID 23633746
N-[(1S)-1-[4-[(2S)-butan-2-yl]oxyphenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
CID 67499638
2-(7-nitrobenzimidazol-1-yl)-N-[1-(5-propan-2-yloxy-2-pyridinyl)ethyl]acetamide
CID 23633741
1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene
CID 81496190
4-amino-N-[2-(5-bromo-2-methoxyphenyl)ethyl]pentanamide
CID 115156776
N-[1-[4-[(2S)-but-3-yn-2-yl]oxyphenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
CID 23633529
N-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
CID 23633531
2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241942

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide?
The IUPAC name of N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide (CID 11517656) is N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide is COc1ccc(Br)cc1CCNC(=O)Cn1cnc2cccc([N+](=O)[O-])c21.
What is the InChIKey of N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide?
The InChIKey is WLXHTDFRWXGUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O4/c1-27-16-6-5-13(19)9-12(16)7-8-20-17(24)10-22-11-21-14-3-2-4-15(18(14)22)23(25)26/h2-6,9,11H,7-8,10H2,1H3,(H,20,24).
What are the key properties of N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide?
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide has a molecular weight of 433.26 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide is sourced from PubChem (CID 11517656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).