1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one

C13H21N5O3 — CID 119649287

IUPAC1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
SMILESCNCC1CCCN1C(=O)CCn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C13H21N5O3/c1-10-15-12(18(20)21)9-16(10)7-5-13(19)17-6-3-4-11(17)8-14-2/h9,11,14H,3-8H2,1-2H3
InChIKeyJIWNTMPKXQXGAO-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.70
Rot. Bonds6

About 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one (PubChem CID 119649287) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
PubChem CID119649287
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
SMILESCNCC1CCCN1C(=O)CCn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C13H21N5O3/c1-10-15-12(18(20)21)9-16(10)7-5-13(19)17-6-3-4-11(17)8-14-2/h9,11,14H,3-8H2,1-2H3
InChIKeyJIWNTMPKXQXGAO-UHFFFAOYSA-N
XLogP0.70
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.70
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

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
CID 119649810
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119631629
1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356355
1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
CID 119488681
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
CID 95161813
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119644990
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119652196
N-(2-cyclopentyl-2-hydroxyethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 111425765
N-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride
CID 119619615
3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119577121
3-imidazol-1-yl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 81484917
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride
CID 119649698

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one (CID 119649287) is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one is CNCC1CCCN1C(=O)CCn1cc([N+](=O)[O-])nc1C.
What is the InChIKey of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one?
The InChIKey is JIWNTMPKXQXGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-10-15-12(18(20)21)9-16(10)7-5-13(19)17-6-3-4-11(17)8-14-2/h9,11,14H,3-8H2,1-2H3.
What are the key properties of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one?
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one has a molecular weight of 295.34 g/mol, XLogP of 0.70, 6 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]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one is sourced from PubChem (CID 119649287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).