ethane;1-[2-(2-methyl-4-methyliminopent-2-en-3-yl)pyrrolidin-1-yl]ethanone

C15H28N2O — CID 178170514

IUPACethane;1-[2-(2-methyl-4-methyliminopent-2-en-3-yl)pyrrolidin-1-yl]ethanone
SMILESC/N=C(\C)C(=C(C)C)C1CCCN1C(C)=O.CC
InChIInChI=1S/C13H22N2O.C2H6/c1-9(2)13(10(3)14-5)12-7-6-8-15(12)11(4)16;1-2/h12H,6-8H2,1-5H3;1-2H3/b14-10+;
InChIKeyFRNYIPXJKMIXMW-KMZJGFRYSA-N
MW252.40 g/mol
LogP3.45
Rot. Bonds2

About ethane;1-[2-(2-methyl-4-methyliminopent-2-en-3-yl)pyrrolidin-1-yl]ethanone

ethane;1-[2-(2-methyl-4-methyliminopent-2-en-3-yl)pyrrolidin-1-yl]ethanone (PubChem CID 178170514) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is ethane;1-[2-(2-methyl-4-methyliminopent-2-en-3-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[2-(2-methyl-4-methyliminopent-2-en-3-yl)pyrrolidin-1-yl]ethanone
PubChem CID178170514
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Nameethane;1-[2-(2-methyl-4-methyliminopent-2-en-3-yl)pyrrolidin-1-yl]ethanone
SMILESC/N=C(\C)C(=C(C)C)C1CCCN1C(C)=O.CC
InChIInChI=1S/C13H22N2O.C2H6/c1-9(2)13(10(3)14-5)12-7-6-8-15(12)11(4)16;1-2/h12H,6-8H2,1-5H3;1-2H3/b14-10+;
InChIKeyFRNYIPXJKMIXMW-KMZJGFRYSA-N
XLogP3.45
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-acetylpiperidine-2-carboxylic acid;ethane
CID 144674830
1-acetylpyrrolidine-2-carbonyl fluoride;difluoromethane;ethane
CID 143011981
1-[(2R)-1-acetylpiperidin-2-yl]ethanone
CID 58356057
propan-2-yl (2R)-1-acetylpyrrolidine-2-carboxylate
CID 131843971
(2S)-1-acetyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 143443492
1-(1-acetylpyrrolidine-2-carbonyl)pyrrolidin-2-one
CID 10082350
(2S)-1-[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 101411336
(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 71357643
1-(1-acetylpiperidin-2-yl)propan-1-one
CID 45119530
1-acetyl-N-methylpiperidine-2-carboxamide
CID 10607550
1-[(2R)-2-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 143899528
1-acetyl-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide
CID 74170916

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-(2-methyl-4-methyliminopent-2-en-3-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of ethane;1-[2-(2-methyl-4-methyliminopent-2-en-3-yl)pyrrolidin-1-yl]ethanone (CID 178170514) is ethane;1-[2-(2-methyl-4-methyliminopent-2-en-3-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for ethane;1-[2-(2-methyl-4-methyliminopent-2-en-3-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for ethane;1-[2-(2-methyl-4-methyliminopent-2-en-3-yl)pyrrolidin-1-yl]ethanone is C/N=C(\C)C(=C(C)C)C1CCCN1C(C)=O.CC.
What is the InChIKey of ethane;1-[2-(2-methyl-4-methyliminopent-2-en-3-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is FRNYIPXJKMIXMW-KMZJGFRYSA-N. The full InChI is InChI=1S/C13H22N2O.C2H6/c1-9(2)13(10(3)14-5)12-7-6-8-15(12)11(4)16;1-2/h12H,6-8H2,1-5H3;1-2H3/b14-10+;.
What are the key properties of ethane;1-[2-(2-methyl-4-methyliminopent-2-en-3-yl)pyrrolidin-1-yl]ethanone?
ethane;1-[2-(2-methyl-4-methyliminopent-2-en-3-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 252.40 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-(2-methyl-4-methyliminopent-2-en-3-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 178170514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).