1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine

C20H37N5O2 — CID 111098607

IUPAC1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C20H37N5O2/c1-16(2)14-19(27)25-12-10-24(11-13-25)18(26)8-6-5-7-9-22-20(21)23-15-17(3)4/h16H,3,5-15H2,1-2,4H3,(H3,21,22,23)
InChIKeyQDYIJWSIEJIHBT-UHFFFAOYSA-N
MW379.55 g/mol
LogP1.74
Rot. Bonds10

About 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine

1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine (PubChem CID 111098607) has the molecular formula C20H37N5O2 and a molecular weight of 379.55 g/mol. Its IUPAC name is 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine
PubChem CID111098607
Molecular FormulaC20H37N5O2
Molecular Weight379.55 g/mol
Exact Mass379.29
IUPAC Name1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C20H37N5O2/c1-16(2)14-19(27)25-12-10-24(11-13-25)18(26)8-6-5-7-9-22-20(21)23-15-17(3)4/h16H,3,5-15H2,1-2,4H3,(H3,21,22,23)
InChIKeyQDYIJWSIEJIHBT-UHFFFAOYSA-N
XLogP1.74
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine (CID 111098607) is 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\N)NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is QDYIJWSIEJIHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O2/c1-16(2)14-19(27)25-12-10-24(11-13-25)18(26)8-6-5-7-9-22-20(21)23-15-17(3)4/h16H,3,5-15H2,1-2,4H3,(H3,21,22,23).
What are the key properties of 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine?
1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 379.55 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111098607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).