ethane;1-(3-ethoxypyrrolidin-1-yl)propan-1-one;2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide;molecular hydrogen

C21H46N2O4 — CID 176982795

IUPACethane;1-(3-ethoxypyrrolidin-1-yl)propan-1-one;2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide;molecular hydrogen
SMILESCC.CC(C)COCCNC(=O)C(C)C.CCOC1CCN(C(=O)CC)C1.[H][H]
InChIInChI=1S/C10H21NO2.C9H17NO2.C2H6.H2/c1-8(2)7-13-6-5-11-10(12)9(3)4;1-3-9(11)10-6-5-8(7-10)12-4-2;1-2;/h8-9H,5-7H2,1-4H3,(H,11,12);8H,3-7H2,1-2H3;1-2H3;1H
InChIKeyXGXCAJJFPKKHSN-UHFFFAOYSA-N
MW390.61 g/mol
LogP3.74
Rot. Bonds9

About ethane;1-(3-ethoxypyrrolidin-1-yl)propan-1-one;2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide;molecular hydrogen

ethane;1-(3-ethoxypyrrolidin-1-yl)propan-1-one;2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide;molecular hydrogen (PubChem CID 176982795) has the molecular formula C21H46N2O4 and a molecular weight of 390.61 g/mol. Its IUPAC name is ethane;1-(3-ethoxypyrrolidin-1-yl)propan-1-one;2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide;molecular hydrogen.

Molecular Properties

Compound Nameethane;1-(3-ethoxypyrrolidin-1-yl)propan-1-one;2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide;molecular hydrogen
PubChem CID176982795
Molecular FormulaC21H46N2O4
Molecular Weight390.61 g/mol
Exact Mass390.35
IUPAC Nameethane;1-(3-ethoxypyrrolidin-1-yl)propan-1-one;2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide;molecular hydrogen
SMILESCC.CC(C)COCCNC(=O)C(C)C.CCOC1CCN(C(=O)CC)C1.[H][H]
InChIInChI=1S/C10H21NO2.C9H17NO2.C2H6.H2/c1-8(2)7-13-6-5-11-10(12)9(3)4;1-3-9(11)10-6-5-8(7-10)12-4-2;1-2;/h8-9H,5-7H2,1-4H3,(H,11,12);8H,3-7H2,1-2H3;1-2H3;1H
InChIKeyXGXCAJJFPKKHSN-UHFFFAOYSA-N
XLogP3.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.61
LogP ≤ 53.74
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

1-(4-ethoxypiperidin-1-yl)propan-1-one
CID 53016317
2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide
CID 115588551
N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111959822
1-[(3R)-3-ethoxypyrrolidin-1-yl]ethanone
CID 57091302
2-(methylamino)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone
CID 119789471
2-methyl-N-[3-(2-methylpropoxy)propyl]propanamide
CID 60714986
1-[4-(2-ethoxyethoxy)piperidin-1-yl]propan-1-one
CID 60775999
2-methyl-N-(1-propanoylpiperidin-4-yl)propanamide
CID 60769090
(1-propanoylpyrrolidin-3-yl) N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate
CID 176700378
1-(4-ethoxypiperidin-1-yl)-2-(2-methoxyethoxy)ethanone
CID 113226406
2-(butan-2-ylamino)-1-(4-ethoxypiperidin-1-yl)ethanone
CID 61216682
2-(cyclopropylmethylamino)-1-[3-(2-methylpropoxy)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119821813

Frequently Asked Questions

What is the IUPAC name of ethane;1-(3-ethoxypyrrolidin-1-yl)propan-1-one;2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide;molecular hydrogen?
The IUPAC name of ethane;1-(3-ethoxypyrrolidin-1-yl)propan-1-one;2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide;molecular hydrogen (CID 176982795) is ethane;1-(3-ethoxypyrrolidin-1-yl)propan-1-one;2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide;molecular hydrogen.
What is the SMILES notation for ethane;1-(3-ethoxypyrrolidin-1-yl)propan-1-one;2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide;molecular hydrogen?
The canonical SMILES for ethane;1-(3-ethoxypyrrolidin-1-yl)propan-1-one;2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide;molecular hydrogen is CC.CC(C)COCCNC(=O)C(C)C.CCOC1CCN(C(=O)CC)C1.[H][H].
What is the InChIKey of ethane;1-(3-ethoxypyrrolidin-1-yl)propan-1-one;2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide;molecular hydrogen?
The InChIKey is XGXCAJJFPKKHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2.C9H17NO2.C2H6.H2/c1-8(2)7-13-6-5-11-10(12)9(3)4;1-3-9(11)10-6-5-8(7-10)12-4-2;1-2;/h8-9H,5-7H2,1-4H3,(H,11,12);8H,3-7H2,1-2H3;1-2H3;1H.
What are the key properties of ethane;1-(3-ethoxypyrrolidin-1-yl)propan-1-one;2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide;molecular hydrogen?
ethane;1-(3-ethoxypyrrolidin-1-yl)propan-1-one;2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide;molecular hydrogen has a molecular weight of 390.61 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-ethoxypyrrolidin-1-yl)propan-1-one;2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide;molecular hydrogen is sourced from PubChem (CID 176982795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).