2-(5-methyliminopyrrolidin-3-yl)-1-piperidin-1-ylethanone

C12H21N3O — CID 137298091

IUPAC2-(5-methyliminopyrrolidin-3-yl)-1-piperidin-1-ylethanone
SMILESC/N=C1\CC(CC(=O)N2CCCCC2)CN1
InChIInChI=1S/C12H21N3O/c1-13-11-7-10(9-14-11)8-12(16)15-5-3-2-4-6-15/h10H,2-9H2,1H3,(H,13,14)
InChIKeyIZXFPYFYOSLMBS-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.03
Rot. Bonds2

About 2-(5-methyliminopyrrolidin-3-yl)-1-piperidin-1-ylethanone

2-(5-methyliminopyrrolidin-3-yl)-1-piperidin-1-ylethanone (PubChem CID 137298091) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-(5-methyliminopyrrolidin-3-yl)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(5-methyliminopyrrolidin-3-yl)-1-piperidin-1-ylethanone
PubChem CID137298091
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-(5-methyliminopyrrolidin-3-yl)-1-piperidin-1-ylethanone
SMILESC/N=C1\CC(CC(=O)N2CCCCC2)CN1
InChIInChI=1S/C12H21N3O/c1-13-11-7-10(9-14-11)8-12(16)15-5-3-2-4-6-15/h10H,2-9H2,1H3,(H,13,14)
InChIKeyIZXFPYFYOSLMBS-UHFFFAOYSA-N
XLogP1.03
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-Piperidin-4-ylethanimidoyl)pyrrolidin-2-one
CID 57157468
N-(C,N-dimethylcarbonimidoyl)piperidine-4-carboxamide
CID 123794760
4-Ethyl-5-ethyliminopyrrolidin-2-one
CID 136510018
2-[2-[1-[2-(5-Methyliminopyrrolidin-2-yl)acetyl]piperidin-4-yl]ethyl]guanidine
CID 137192530
2-[2-[1-[2-(5-Methyliminopyrrolidin-2-yl)acetyl]piperidin-3-yl]ethyl]guanidine
CID 137298090
3,4-dimethyl-1-[(2R)-1-(2,3,4,5-tetrahydropyridin-6-ylamino)propan-2-yl]pyrrolidin-2-one
CID 146821780
N-(C-ethyl-N-methylcarbonimidoyl)-2-piperidin-4-ylacetamide
CID 163585117
2-butyl-1-(piperidin-4-ylmethyl)-5,6,7,8-tetrahydro-4H-1,3-diazonin-9-one;ethane;molecular hydrogen
CID 170592203
(2-Methyl-4,5-dihydroimidazol-1-yl)-piperidin-4-ylmethanone
CID 22690139
5-(3,4-dihydro-2H-pyrrol-5-ylamino)-1-methylpiperidin-2-one
CID 79504271
3-Methyl-2-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 86277613
2-butyl-1-(piperidin-4-ylmethyl)-5,6,7,8-tetrahydro-4H-1,3-diazonin-9-one
CID 170592204

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyliminopyrrolidin-3-yl)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(5-methyliminopyrrolidin-3-yl)-1-piperidin-1-ylethanone (CID 137298091) is 2-(5-methyliminopyrrolidin-3-yl)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(5-methyliminopyrrolidin-3-yl)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(5-methyliminopyrrolidin-3-yl)-1-piperidin-1-ylethanone is C/N=C1\CC(CC(=O)N2CCCCC2)CN1.
What is the InChIKey of 2-(5-methyliminopyrrolidin-3-yl)-1-piperidin-1-ylethanone?
The InChIKey is IZXFPYFYOSLMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-13-11-7-10(9-14-11)8-12(16)15-5-3-2-4-6-15/h10H,2-9H2,1H3,(H,13,14).
What are the key properties of 2-(5-methyliminopyrrolidin-3-yl)-1-piperidin-1-ylethanone?
2-(5-methyliminopyrrolidin-3-yl)-1-piperidin-1-ylethanone has a molecular weight of 223.32 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyliminopyrrolidin-3-yl)-1-piperidin-1-ylethanone is sourced from PubChem (CID 137298091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).