2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid

C11H18N4O4 — CID 61007403

IUPAC2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid
SMILESCCCN(CCn1c([N+](=O)[O-])cnc1C)CC(=O)O
InChIInChI=1S/C11H18N4O4/c1-3-4-13(8-11(16)17)5-6-14-9(2)12-7-10(14)15(18)19/h7H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyATYKUXMGBAETGH-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.90
Rot. Bonds8

About 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid

2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid (PubChem CID 61007403) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid
PubChem CID61007403
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid
SMILESCCCN(CCn1c([N+](=O)[O-])cnc1C)CC(=O)O
InChIInChI=1S/C11H18N4O4/c1-3-4-13(8-11(16)17)5-6-14-9(2)12-7-10(14)15(18)19/h7H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyATYKUXMGBAETGH-UHFFFAOYSA-N
XLogP0.90
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.90
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

ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
1-(dipropylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 11300601
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
CID 10752600
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107485882
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate
CID 86306571
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;N,N,N',N'-tetrakis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]octane-1,8-diamine
CID 20669167
ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole
CID 159069225
2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
CID 13376192
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid?
The IUPAC name of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid (CID 61007403) is 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid.
What is the SMILES notation for 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid?
The canonical SMILES for 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid is CCCN(CCn1c([N+](=O)[O-])cnc1C)CC(=O)O.
What is the InChIKey of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid?
The InChIKey is ATYKUXMGBAETGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-3-4-13(8-11(16)17)5-6-14-9(2)12-7-10(14)15(18)19/h7H,3-6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid?
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid has a molecular weight of 270.29 g/mol, XLogP of 0.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid is sourced from PubChem (CID 61007403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).