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

C12H20N4O — CID 55024779

IUPAC3-[(1-methylimidazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCn1ccnc1CNCCC(=O)N1CCCC1
InChIInChI=1S/C12H20N4O/c1-15-9-6-14-11(15)10-13-5-4-12(17)16-7-2-3-8-16/h6,9,13H,2-5,7-8,10H2,1H3
InChIKeyKKCMJYPVKSDKDW-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.52
Rot. Bonds5

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

3-[(1-methylimidazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 55024779) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-[(1-methylimidazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(1-methylimidazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID55024779
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name3-[(1-methylimidazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCn1ccnc1CNCCC(=O)N1CCCC1
InChIInChI=1S/C12H20N4O/c1-15-9-6-14-11(15)10-13-5-4-12(17)16-7-2-3-8-16/h6,9,13H,2-5,7-8,10H2,1H3
InChIKeyKKCMJYPVKSDKDW-UHFFFAOYSA-N
XLogP0.52
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.52
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-[2-(1-methylimidazol-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 114527749
3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115577436
N-cyclopropyl-3-[(1-methylimidazol-2-yl)methylamino]propanamide
CID 63000677
3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 113411342
N,N-diethyl-3-[(1-methylimidazol-2-yl)methylamino]propanamide
CID 62351352
2-[(1-methylimidazol-2-yl)methylamino]ethanol;dihydrochloride
CID 47000713
3-(pyridin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 28654758
3-[(1-methyltriazol-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 62755577
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 56885339
4,4-dimethyl-6-[(1-methylimidazol-2-yl)methylamino]hexanoic acid
CID 65287582
ethyl N-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]carbamate;hydrochloride
CID 115616317
2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid
CID 79623973

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylimidazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(1-methylimidazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 55024779) is 3-[(1-methylimidazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(1-methylimidazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(1-methylimidazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is Cn1ccnc1CNCCC(=O)N1CCCC1.
What is the InChIKey of 3-[(1-methylimidazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is KKCMJYPVKSDKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-15-9-6-14-11(15)10-13-5-4-12(17)16-7-2-3-8-16/h6,9,13H,2-5,7-8,10H2,1H3.
What are the key properties of 3-[(1-methylimidazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
3-[(1-methylimidazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 236.32 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylimidazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 55024779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).