3-(4-butan-2-ylphenoxy)-N,N-diethylpropan-1-amine;1-butylpyrrolidin-2-one

C25H44N2O2 — CID 142171747

IUPAC3-(4-butan-2-ylphenoxy)-N,N-diethylpropan-1-amine;1-butylpyrrolidin-2-one
SMILESCCC(C)c1ccc(OCCCN(CC)CC)cc1.CCCCN1CCCC1=O
InChIInChI=1S/C17H29NO.C8H15NO/c1-5-15(4)16-9-11-17(12-10-16)19-14-8-13-18(6-2)7-3;1-2-3-6-9-7-4-5-8(9)10/h9-12,15H,5-8,13-14H2,1-4H3;2-7H2,1H3
InChIKeyJKSQFBNDSLAUFY-UHFFFAOYSA-N
MW404.64 g/mol
LogP5.72
Rot. Bonds12

About 3-(4-butan-2-ylphenoxy)-N,N-diethylpropan-1-amine;1-butylpyrrolidin-2-one

3-(4-butan-2-ylphenoxy)-N,N-diethylpropan-1-amine;1-butylpyrrolidin-2-one (PubChem CID 142171747) has the molecular formula C25H44N2O2 and a molecular weight of 404.64 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenoxy)-N,N-diethylpropan-1-amine;1-butylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(4-butan-2-ylphenoxy)-N,N-diethylpropan-1-amine;1-butylpyrrolidin-2-one
PubChem CID142171747
Molecular FormulaC25H44N2O2
Molecular Weight404.64 g/mol
Exact Mass404.34
IUPAC Name3-(4-butan-2-ylphenoxy)-N,N-diethylpropan-1-amine;1-butylpyrrolidin-2-one
SMILESCCC(C)c1ccc(OCCCN(CC)CC)cc1.CCCCN1CCCC1=O
InChIInChI=1S/C17H29NO.C8H15NO/c1-5-15(4)16-9-11-17(12-10-16)19-14-8-13-18(6-2)7-3;1-2-3-6-9-7-4-5-8(9)10/h9-12,15H,5-8,13-14H2,1-4H3;2-7H2,1H3
InChIKeyJKSQFBNDSLAUFY-UHFFFAOYSA-N
XLogP5.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[4-[3-(diethylamino)propoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 10292088
1-[2-(4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-one
CID 94689193
4-butan-2-yl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 22204003
1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane
CID 161298234
N,N-dibutylbutan-1-amine;1-[3-(dimethylamino)propyl]pyrrolidin-2-one
CID 67848441
1-[2-amino-2-(4-propoxyphenyl)ethyl]piperidin-2-one
CID 43212279
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
4-[3-[4-[(2S)-butan-2-yl]phenoxy]propyl]morpholine
CID 2299717
1-[2-(4-butan-2-ylphenoxy)ethyl]piperidine;oxalic acid
CID 2923057
3-[4-[(2R)-butan-2-yl]phenoxy]propyl-butylazanium
CID 2298384
1-[3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-2-one
CID 47503100

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenoxy)-N,N-diethylpropan-1-amine;1-butylpyrrolidin-2-one?
The IUPAC name of 3-(4-butan-2-ylphenoxy)-N,N-diethylpropan-1-amine;1-butylpyrrolidin-2-one (CID 142171747) is 3-(4-butan-2-ylphenoxy)-N,N-diethylpropan-1-amine;1-butylpyrrolidin-2-one.
What is the SMILES notation for 3-(4-butan-2-ylphenoxy)-N,N-diethylpropan-1-amine;1-butylpyrrolidin-2-one?
The canonical SMILES for 3-(4-butan-2-ylphenoxy)-N,N-diethylpropan-1-amine;1-butylpyrrolidin-2-one is CCC(C)c1ccc(OCCCN(CC)CC)cc1.CCCCN1CCCC1=O.
What is the InChIKey of 3-(4-butan-2-ylphenoxy)-N,N-diethylpropan-1-amine;1-butylpyrrolidin-2-one?
The InChIKey is JKSQFBNDSLAUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO.C8H15NO/c1-5-15(4)16-9-11-17(12-10-16)19-14-8-13-18(6-2)7-3;1-2-3-6-9-7-4-5-8(9)10/h9-12,15H,5-8,13-14H2,1-4H3;2-7H2,1H3.
What are the key properties of 3-(4-butan-2-ylphenoxy)-N,N-diethylpropan-1-amine;1-butylpyrrolidin-2-one?
3-(4-butan-2-ylphenoxy)-N,N-diethylpropan-1-amine;1-butylpyrrolidin-2-one has a molecular weight of 404.64 g/mol, XLogP of 5.72, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenoxy)-N,N-diethylpropan-1-amine;1-butylpyrrolidin-2-one is sourced from PubChem (CID 142171747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).