5-(iodomethyl)piperazin-2-one;2-piperidin-1-ylbutanamide

C14H27IN4O2 — CID 174948616

IUPAC5-(iodomethyl)piperazin-2-one;2-piperidin-1-ylbutanamide
SMILESCCC(C(N)=O)N1CCCCC1.O=C1CNC(CI)CN1
InChIInChI=1S/C9H18N2O.C5H9IN2O/c1-2-8(9(10)12)11-6-4-3-5-7-11;6-1-4-2-8-5(9)3-7-4/h8H,2-7H2,1H3,(H2,10,12);4,7H,1-3H2,(H,8,9)
InChIKeyLVGANCCNBFBVLU-UHFFFAOYSA-N
MW410.30 g/mol
LogP0.25
Rot. Bonds4

About 5-(iodomethyl)piperazin-2-one;2-piperidin-1-ylbutanamide

5-(iodomethyl)piperazin-2-one;2-piperidin-1-ylbutanamide (PubChem CID 174948616) has the molecular formula C14H27IN4O2 and a molecular weight of 410.30 g/mol. Its IUPAC name is 5-(iodomethyl)piperazin-2-one;2-piperidin-1-ylbutanamide.

Molecular Properties

Compound Name5-(iodomethyl)piperazin-2-one;2-piperidin-1-ylbutanamide
PubChem CID174948616
Molecular FormulaC14H27IN4O2
Molecular Weight410.30 g/mol
Exact Mass410.12
IUPAC Name5-(iodomethyl)piperazin-2-one;2-piperidin-1-ylbutanamide
SMILESCCC(C(N)=O)N1CCCCC1.O=C1CNC(CI)CN1
InChIInChI=1S/C9H18N2O.C5H9IN2O/c1-2-8(9(10)12)11-6-4-3-5-7-11;6-1-4-2-8-5(9)3-7-4/h8H,2-7H2,1H3,(H2,10,12);4,7H,1-3H2,(H,8,9)
InChIKeyLVGANCCNBFBVLU-UHFFFAOYSA-N
XLogP0.25
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(iodomethyl)piperazin-2-one;2-piperidin-1-ylbutanamide?
The IUPAC name of 5-(iodomethyl)piperazin-2-one;2-piperidin-1-ylbutanamide (CID 174948616) is 5-(iodomethyl)piperazin-2-one;2-piperidin-1-ylbutanamide.
What is the SMILES notation for 5-(iodomethyl)piperazin-2-one;2-piperidin-1-ylbutanamide?
The canonical SMILES for 5-(iodomethyl)piperazin-2-one;2-piperidin-1-ylbutanamide is CCC(C(N)=O)N1CCCCC1.O=C1CNC(CI)CN1.
What is the InChIKey of 5-(iodomethyl)piperazin-2-one;2-piperidin-1-ylbutanamide?
The InChIKey is LVGANCCNBFBVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O.C5H9IN2O/c1-2-8(9(10)12)11-6-4-3-5-7-11;6-1-4-2-8-5(9)3-7-4/h8H,2-7H2,1H3,(H2,10,12);4,7H,1-3H2,(H,8,9).
What are the key properties of 5-(iodomethyl)piperazin-2-one;2-piperidin-1-ylbutanamide?
5-(iodomethyl)piperazin-2-one;2-piperidin-1-ylbutanamide has a molecular weight of 410.30 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(iodomethyl)piperazin-2-one;2-piperidin-1-ylbutanamide is sourced from PubChem (CID 174948616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).