4-imidazol-1-ylbutyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate

C14H19N5O4 — CID 154872835

IUPAC4-imidazol-1-ylbutyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)OCCCCn1ccnc1
InChIInChI=1S/C14H19N5O4/c1-12-16-13(19(21)22)10-18(12)7-4-14(20)23-9-3-2-6-17-8-5-15-11-17/h5,8,10-11H,2-4,6-7,9H2,1H3
InChIKeyZVKDWEWRGQTPLQ-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.71
Rot. Bonds9

About 4-imidazol-1-ylbutyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate

4-imidazol-1-ylbutyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate (PubChem CID 154872835) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is 4-imidazol-1-ylbutyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate.

Molecular Properties

Compound Name4-imidazol-1-ylbutyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate
PubChem CID154872835
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Name4-imidazol-1-ylbutyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)OCCCCn1ccnc1
InChIInChI=1S/C14H19N5O4/c1-12-16-13(19(21)22)10-18(12)7-4-14(20)23-9-3-2-6-17-8-5-15-11-17/h5,8,10-11H,2-4,6-7,9H2,1H3
InChIKeyZVKDWEWRGQTPLQ-UHFFFAOYSA-N
XLogP1.71
TPSA105.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 23274579
[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate
CID 154870164
butyl 3-(4-nitroimidazol-1-yl)propanoate
CID 112725093
1-[10-(4-nitrophenoxy)decyl]imidazole
CID 13219131
1-butyl-2-methyl-4-nitroimidazole
CID 2801466
propyl 8-imidazol-1-yloctanoate
CID 54366798
ethyl 4-(4-nitroimidazol-1-yl)butanoate
CID 20711251
6-(2,3,4,5,6-pentafluorophenoxy)carbonyloxyhexyl 5-imidazol-1-ylpentanoate
CID 161430314
methyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate
CID 154866189
4-imidazol-1-ylbutyl 2,2-dimethylpropanoate
CID 121289390
nonyl 8-(3-imidazol-1-ylpropylamino)octanoate
CID 177020233
N-(1-amino-4-methylpentan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride
CID 119586069

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-ylbutyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate?
The IUPAC name of 4-imidazol-1-ylbutyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate (CID 154872835) is 4-imidazol-1-ylbutyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate.
What is the SMILES notation for 4-imidazol-1-ylbutyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate?
The canonical SMILES for 4-imidazol-1-ylbutyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate is Cc1nc([N+](=O)[O-])cn1CCC(=O)OCCCCn1ccnc1.
What is the InChIKey of 4-imidazol-1-ylbutyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate?
The InChIKey is ZVKDWEWRGQTPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4/c1-12-16-13(19(21)22)10-18(12)7-4-14(20)23-9-3-2-6-17-8-5-15-11-17/h5,8,10-11H,2-4,6-7,9H2,1H3.
What are the key properties of 4-imidazol-1-ylbutyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate?
4-imidazol-1-ylbutyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate has a molecular weight of 321.34 g/mol, XLogP of 1.71, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-ylbutyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate is sourced from PubChem (CID 154872835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).