N-[1-[4-[(2S)-but-3-yn-2-yl]oxyphenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide

C21H20N4O4 — CID 23633529

IUPACN-[1-[4-[(2S)-but-3-yn-2-yl]oxyphenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
SMILESC#C[C@H](C)Oc1ccc(C(C)NC(=O)Cn2cnc3cccc([N+](=O)[O-])c32)cc1
InChIInChI=1S/C21H20N4O4/c1-4-14(2)29-17-10-8-16(9-11-17)15(3)23-20(26)12-24-13-22-18-6-5-7-19(21(18)24)25(27)28/h1,5-11,13-15H,12H2,2-3H3,(H,23,26)/t14-,15?/m0/s1
InChIKeyQJTTZEDRJPTWRQ-MLCCFXAWSA-N
MW392.42 g/mol
LogP3.22
Rot. Bonds7

About N-[1-[4-[(2S)-but-3-yn-2-yl]oxyphenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide

N-[1-[4-[(2S)-but-3-yn-2-yl]oxyphenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide (PubChem CID 23633529) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-[1-[4-[(2S)-but-3-yn-2-yl]oxyphenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[4-[(2S)-but-3-yn-2-yl]oxyphenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
PubChem CID23633529
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC NameN-[1-[4-[(2S)-but-3-yn-2-yl]oxyphenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
SMILESC#C[C@H](C)Oc1ccc(C(C)NC(=O)Cn2cnc3cccc([N+](=O)[O-])c32)cc1
InChIInChI=1S/C21H20N4O4/c1-4-14(2)29-17-10-8-16(9-11-17)15(3)23-20(26)12-24-13-22-18-6-5-7-19(21(18)24)25(27)28/h1,5-11,13-15H,12H2,2-3H3,(H,23,26)/t14-,15?/m0/s1
InChIKeyQJTTZEDRJPTWRQ-MLCCFXAWSA-N
XLogP3.22
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.22
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[4-[(2S)-butan-2-yl]oxyphenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
CID 67499638
N-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
CID 23633531
2-(7-nitrobenzimidazol-1-yl)-N-[1-(6-propan-2-yloxy-3-pyridinyl)ethyl]acetamide
CID 23633746
2-(7-nitrobenzimidazol-1-yl)-N-[1-(5-propan-2-yloxy-2-pyridinyl)ethyl]acetamide
CID 23633741
N-[1-[5-chloro-6-(2-fluoroethoxy)-3-pyridinyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
CID 23633892
2-(7-acetylbenzimidazol-1-yl)-N-[1-[4-(1,3-difluoropropan-2-yloxy)phenyl]ethyl]acetamide
CID 23634328
2-(2-nitrophenyl)-N-[1-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 134060695
N-[1-(4-tert-butylphenyl)ethyl]-2-(7-cyanobenzimidazol-1-yl)acetamide;N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide
CID 69064572
N-[1-[4-(1-cyanocyclohexyl)phenyl]ethyl]-2-(7-methylbenzimidazol-1-yl)acetamide
CID 143625155
2-(4-oxoquinazolin-3-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 46423728
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
CID 11517656
2-(7-cyanobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide
CID 24850433

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(2S)-but-3-yn-2-yl]oxyphenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide?
The IUPAC name of N-[1-[4-[(2S)-but-3-yn-2-yl]oxyphenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide (CID 23633529) is N-[1-[4-[(2S)-but-3-yn-2-yl]oxyphenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[1-[4-[(2S)-but-3-yn-2-yl]oxyphenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[1-[4-[(2S)-but-3-yn-2-yl]oxyphenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide is C#C[C@H](C)Oc1ccc(C(C)NC(=O)Cn2cnc3cccc([N+](=O)[O-])c32)cc1.
What is the InChIKey of N-[1-[4-[(2S)-but-3-yn-2-yl]oxyphenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide?
The InChIKey is QJTTZEDRJPTWRQ-MLCCFXAWSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-4-14(2)29-17-10-8-16(9-11-17)15(3)23-20(26)12-24-13-22-18-6-5-7-19(21(18)24)25(27)28/h1,5-11,13-15H,12H2,2-3H3,(H,23,26)/t14-,15?/m0/s1.
What are the key properties of N-[1-[4-[(2S)-but-3-yn-2-yl]oxyphenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide?
N-[1-[4-[(2S)-but-3-yn-2-yl]oxyphenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide has a molecular weight of 392.42 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(2S)-but-3-yn-2-yl]oxyphenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide is sourced from PubChem (CID 23633529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).