3-[2-(1-methylimidazol-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one

C13H22N4O — CID 114527749

IUPAC3-[2-(1-methylimidazol-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCn1ccnc1CCNCCC(=O)N1CCCC1
InChIInChI=1S/C13H22N4O/c1-16-11-8-15-12(16)4-6-14-7-5-13(18)17-9-2-3-10-17/h8,11,14H,2-7,9-10H2,1H3
InChIKeyUHNAMBGITZBXMV-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.56
Rot. Bonds6

About 3-[2-(1-methylimidazol-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one

3-[2-(1-methylimidazol-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 114527749) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-[2-(1-methylimidazol-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[2-(1-methylimidazol-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID114527749
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name3-[2-(1-methylimidazol-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCn1ccnc1CCNCCC(=O)N1CCCC1
InChIInChI=1S/C13H22N4O/c1-16-11-8-15-12(16)4-6-14-7-5-13(18)17-9-2-3-10-17/h8,11,14H,2-7,9-10H2,1H3
InChIKeyUHNAMBGITZBXMV-UHFFFAOYSA-N
XLogP0.56
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(1-methylimidazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 55024779
3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115577436
1-amino-N-[2-(1-methylimidazol-2-yl)ethyl]cyclobutane-1-carboxamide
CID 81171638
N-[2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 61214414
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 56885339
1-[2-(1-methylimidazol-2-yl)ethylamino]cyclobutane-1-carboxylic acid
CID 114528794
3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 113411342
1-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]cyclopentan-1-ol
CID 65210949
1-[3-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;hydrochloride
CID 134205518
N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine
CID 61214559
1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;sulfuric acid
CID 172727257
2-cyclopropyl-N-[2-(1-methylimidazol-2-yl)ethyl]-2-pyrrolidin-1-ylacetamide
CID 86791142

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylimidazol-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[2-(1-methylimidazol-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 114527749) is 3-[2-(1-methylimidazol-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[2-(1-methylimidazol-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[2-(1-methylimidazol-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one is Cn1ccnc1CCNCCC(=O)N1CCCC1.
What is the InChIKey of 3-[2-(1-methylimidazol-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is UHNAMBGITZBXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-16-11-8-15-12(16)4-6-14-7-5-13(18)17-9-2-3-10-17/h8,11,14H,2-7,9-10H2,1H3.
What are the key properties of 3-[2-(1-methylimidazol-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one?
3-[2-(1-methylimidazol-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 250.35 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylimidazol-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 114527749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).