1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one

C28H53N3O2 — CID 158398209

IUPAC1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one
SMILESC=C1CCCN1C(C)CC.CCC(C)N1CCCCC1=O.CCC(C)N1CCCCCC1=O
InChIInChI=1S/C10H19NO.C9H17NO.C9H17N/c1-3-9(2)11-8-6-4-5-7-10(11)12;1-3-8(2)10-7-5-4-6-9(10)11;1-4-8(2)10-7-5-6-9(10)3/h9H,3-8H2,1-2H3;8H,3-7H2,1-2H3;8H,3-7H2,1-2H3
InChIKeyGXTWCEAQMFPKPF-UHFFFAOYSA-N
MW463.75 g/mol
LogP6.38
Rot. Bonds6

About 1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one

1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one (PubChem CID 158398209) has the molecular formula C28H53N3O2 and a molecular weight of 463.75 g/mol. Its IUPAC name is 1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one.

Molecular Properties

Compound Name1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one
PubChem CID158398209
Molecular FormulaC28H53N3O2
Molecular Weight463.75 g/mol
Exact Mass463.41
IUPAC Name1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one
SMILESC=C1CCCN1C(C)CC.CCC(C)N1CCCCC1=O.CCC(C)N1CCCCCC1=O
InChIInChI=1S/C10H19NO.C9H17NO.C9H17N/c1-3-9(2)11-8-6-4-5-7-10(11)12;1-3-8(2)10-7-5-4-6-9(10)11;1-4-8(2)10-7-5-6-9(10)3/h9H,3-8H2,1-2H3;8H,3-7H2,1-2H3;8H,3-7H2,1-2H3
InChIKeyGXTWCEAQMFPKPF-UHFFFAOYSA-N
XLogP6.38
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.75
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one with MolForge

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Related Compounds

1-butan-2-ylazepan-2-one;1-butan-2-ylimidazole
CID 158819100
1-[(2S)-pentan-2-yl]pyrrolidin-2-one
CID 102393193
1-propan-2-ylazonan-2-one
CID 101216305
1-butan-2-yl-1,4-diazocan-2-one
CID 117016136
1-[(2R)-1-hydroxypropan-2-yl]pyrrolidin-2-one
CID 104550452
2-methylidene-1-propan-2-ylpyrrolidine;propane
CID 171846278
1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one
CID 139182076
2-methylidene-1-(5-methyloctan-3-yl)piperidine
CID 166989856
1-(3,3,4,4-tetramethylpentan-2-yl)azepan-2-one
CID 90987431
1-(3,6-diethyl-3,6-dimethyloctan-4-yl)azepan-2-one
CID 90701433
1-[(3R)-hexan-3-yl]pyrrolidin-2-one
CID 142812030
1-(1-aminobutan-2-yl)pyrrolidin-2-one
CID 15788316

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one?
The IUPAC name of 1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one (CID 158398209) is 1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one.
What is the SMILES notation for 1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one?
The canonical SMILES for 1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one is C=C1CCCN1C(C)CC.CCC(C)N1CCCCC1=O.CCC(C)N1CCCCCC1=O.
What is the InChIKey of 1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one?
The InChIKey is GXTWCEAQMFPKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO.C9H17NO.C9H17N/c1-3-9(2)11-8-6-4-5-7-10(11)12;1-3-8(2)10-7-5-4-6-9(10)11;1-4-8(2)10-7-5-6-9(10)3/h9H,3-8H2,1-2H3;8H,3-7H2,1-2H3;8H,3-7H2,1-2H3.
What are the key properties of 1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one?
1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one has a molecular weight of 463.75 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one is sourced from PubChem (CID 158398209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).