1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone

C12H19N5O3 — CID 119649810

IUPAC1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
SMILESCNCC1CCCN1C(=O)Cn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C12H19N5O3/c1-9-14-11(17(19)20)7-15(9)8-12(18)16-5-3-4-10(16)6-13-2/h7,10,13H,3-6,8H2,1-2H3
InChIKeySIDRHTZPWDJKAB-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.31
Rot. Bonds5

About 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone (PubChem CID 119649810) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
PubChem CID119649810
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
SMILESCNCC1CCCN1C(=O)Cn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C12H19N5O3/c1-9-14-11(17(19)20)7-15(9)8-12(18)16-5-3-4-10(16)6-13-2/h7,10,13H,3-6,8H2,1-2H3
InChIKeySIDRHTZPWDJKAB-UHFFFAOYSA-N
XLogP0.31
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.31
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'}

Analyze 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119649287
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
CID 95161813
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119631629
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride
CID 119649698
1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356355
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 81483957
1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
CID 119488681
2-(2-methyl-4-nitroimidazol-1-yl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119511457
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 119650372
2-(2-methyl-4-nitroimidazol-1-yl)-1-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 52808574
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119652196
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 81484224

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone?
The IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone (CID 119649810) is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone?
The canonical SMILES for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone is CNCC1CCCN1C(=O)Cn1cc([N+](=O)[O-])nc1C.
What is the InChIKey of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone?
The InChIKey is SIDRHTZPWDJKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-9-14-11(17(19)20)7-15(9)8-12(18)16-5-3-4-10(16)6-13-2/h7,10,13H,3-6,8H2,1-2H3.
What are the key properties of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone?
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone has a molecular weight of 281.32 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone is sourced from PubChem (CID 119649810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).