ethane;methoxymethane;N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide

C16H34N4O3 — CID 144634306

IUPACethane;methoxymethane;N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide
SMILESC/N=C(\N)C1CCCN1C(=O)C(NC=O)C(C)C.CC.COC
InChIInChI=1S/C12H22N4O2.C2H6O.C2H6/c1-8(2)10(15-7-17)12(18)16-6-4-5-9(16)11(13)14-3;1-3-2;1-2/h7-10H,4-6H2,1-3H3,(H2,13,14)(H,15,17);1-2H3;1-2H3
InChIKeyWNLXHTLGAYTPBF-UHFFFAOYSA-N
MW330.47 g/mol
LogP1.02
Rot. Bonds5

About ethane;methoxymethane;N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide

ethane;methoxymethane;N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide (PubChem CID 144634306) has the molecular formula C16H34N4O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is ethane;methoxymethane;N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide.

Molecular Properties

Compound Nameethane;methoxymethane;N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide
PubChem CID144634306
Molecular FormulaC16H34N4O3
Molecular Weight330.47 g/mol
Exact Mass330.26
IUPAC Nameethane;methoxymethane;N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide
SMILESC/N=C(\N)C1CCCN1C(=O)C(NC=O)C(C)C.CC.COC
InChIInChI=1S/C12H22N4O2.C2H6O.C2H6/c1-8(2)10(15-7-17)12(18)16-6-4-5-9(16)11(13)14-3;1-3-2;1-2/h7-10H,4-6H2,1-3H3,(H2,13,14)(H,15,17);1-2H3;1-2H3
InChIKeyWNLXHTLGAYTPBF-UHFFFAOYSA-N
XLogP1.02
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methoxymethane;N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide?
The IUPAC name of ethane;methoxymethane;N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide (CID 144634306) is ethane;methoxymethane;N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide.
What is the SMILES notation for ethane;methoxymethane;N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide?
The canonical SMILES for ethane;methoxymethane;N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide is C/N=C(\N)C1CCCN1C(=O)C(NC=O)C(C)C.CC.COC.
What is the InChIKey of ethane;methoxymethane;N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide?
The InChIKey is WNLXHTLGAYTPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2.C2H6O.C2H6/c1-8(2)10(15-7-17)12(18)16-6-4-5-9(16)11(13)14-3;1-3-2;1-2/h7-10H,4-6H2,1-3H3,(H2,13,14)(H,15,17);1-2H3;1-2H3.
What are the key properties of ethane;methoxymethane;N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide?
ethane;methoxymethane;N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide has a molecular weight of 330.47 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxymethane;N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide is sourced from PubChem (CID 144634306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).