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

C23H37N5O2 — CID 111098585

IUPAC2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCCCCC(=O)N2CCN(C(=O)CC(C)C)CC2)cc1
InChIInChI=1S/C23H37N5O2/c1-18(2)17-22(30)28-15-13-27(14-16-28)21(29)7-5-4-6-12-25-23(24)26-20-10-8-19(3)9-11-20/h8-11,18H,4-7,12-17H2,1-3H3,(H3,24,25,26)
InChIKeyHKUTVAXGOULVNU-UHFFFAOYSA-N
MW415.58 g/mol
LogP3.00
Rot. Bonds9

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

2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-1-(4-methylphenyl)guanidine (PubChem CID 111098585) has the molecular formula C23H37N5O2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-1-(4-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-1-(4-methylphenyl)guanidine
PubChem CID111098585
Molecular FormulaC23H37N5O2
Molecular Weight415.58 g/mol
Exact Mass415.29
IUPAC Name2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCCCCC(=O)N2CCN(C(=O)CC(C)C)CC2)cc1
InChIInChI=1S/C23H37N5O2/c1-18(2)17-22(30)28-15-13-27(14-16-28)21(29)7-5-4-6-12-25-23(24)26-20-10-8-19(3)9-11-20/h8-11,18H,4-7,12-17H2,1-3H3,(H3,24,25,26)
InChIKeyHKUTVAXGOULVNU-UHFFFAOYSA-N
XLogP3.00
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.00
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'}

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Related Compounds

1-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide
CID 111098586
1-(4-methoxyphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide
CID 111098552
methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
CID 111040549
1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine
CID 111098563
1-(4-methylphenyl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111095879
1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111060169
2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine
CID 111084897
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine
CID 111810676
1-(4-ethylphenyl)-2-(3-oxo-3-piperidin-1-ylpropyl)guanidine
CID 111054657
3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 108544354
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine
CID 111810746
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine
CID 111810778

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-1-(4-methylphenyl)guanidine?
The IUPAC name of 2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-1-(4-methylphenyl)guanidine (CID 111098585) is 2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-1-(4-methylphenyl)guanidine.
What is the SMILES notation for 2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-1-(4-methylphenyl)guanidine?
The canonical SMILES for 2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-1-(4-methylphenyl)guanidine is Cc1ccc(N/C(N)=N/CCCCCC(=O)N2CCN(C(=O)CC(C)C)CC2)cc1.
What is the InChIKey of 2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-1-(4-methylphenyl)guanidine?
The InChIKey is HKUTVAXGOULVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2/c1-18(2)17-22(30)28-15-13-27(14-16-28)21(29)7-5-4-6-12-25-23(24)26-20-10-8-19(3)9-11-20/h8-11,18H,4-7,12-17H2,1-3H3,(H3,24,25,26).
What are the key properties of 2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-1-(4-methylphenyl)guanidine?
2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-1-(4-methylphenyl)guanidine has a molecular weight of 415.58 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-1-(4-methylphenyl)guanidine is sourced from PubChem (CID 111098585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).