1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(2-methylprop-2-enyl)guanidine

C15H31N5 — CID 111060409

IUPAC1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCCCN1CCN(CC)CC1
InChIInChI=1S/C15H31N5/c1-4-19-9-11-20(12-10-19)8-6-5-7-17-15(16)18-13-14(2)3/h2,4-13H2,1,3H3,(H3,16,17,18)
InChIKeyOKZMMRQFDACUBU-UHFFFAOYSA-N
MW281.45 g/mol
LogP0.88
Rot. Bonds8

About 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(2-methylprop-2-enyl)guanidine

1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(2-methylprop-2-enyl)guanidine (PubChem CID 111060409) has the molecular formula C15H31N5 and a molecular weight of 281.45 g/mol. Its IUPAC name is 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(2-methylprop-2-enyl)guanidine
PubChem CID111060409
Molecular FormulaC15H31N5
Molecular Weight281.45 g/mol
Exact Mass281.26
IUPAC Name1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCCCN1CCN(CC)CC1
InChIInChI=1S/C15H31N5/c1-4-19-9-11-20(12-10-19)8-6-5-7-17-15(16)18-13-14(2)3/h2,4-13H2,1,3H3,(H3,16,17,18)
InChIKeyOKZMMRQFDACUBU-UHFFFAOYSA-N
XLogP0.88
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 50.88
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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Related Compounds

1-[4-Methyl-1-(3-methylbut-2-enyl)-4,5-dihydroimidazol-2-yl]piperazine
CID 91388993
N'-prop-2-enylpiperazine-1-carboximidamide
CID 123817252
1-methylidene-3-[(Z)-N'-[(4-methylpiperazin-1-yl)methyl]-N-prop-2-enylcarbamimidoyl]-2-prop-2-enylguanidine
CID 142101601
5-methyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1,4-dihydropyrimidine
CID 143698801
5-Methyl-2-(4-methylpiperazin-1-yl)-1,4-dihydropyrimidine
CID 145274823
6-methyl-5-N-(2-methylprop-2-enyl)-1,4-dihydropyrimidine-2,4,5-triamine
CID 163970964
2-[2-Methyl-2-(4-methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide
CID 54732009
2-[2-Methyl-2-(4-methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine
CID 54732010
2-[2-(4-Methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine
CID 54738276
2-(2-Methylprop-2-enyl)-1-(3-piperidin-1-ylbutyl)guanidine;hydroiodide
CID 110032431
2-(2-Methylprop-2-enyl)-1-(3-piperidin-1-ylbutyl)guanidine
CID 110032432
2-[2-(4-Ethylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine
CID 110927122

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(2-methylprop-2-enyl)guanidine (CID 111060409) is 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\N)NCCCCN1CCN(CC)CC1.
What is the InChIKey of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is OKZMMRQFDACUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N5/c1-4-19-9-11-20(12-10-19)8-6-5-7-17-15(16)18-13-14(2)3/h2,4-13H2,1,3H3,(H3,16,17,18).
What are the key properties of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(2-methylprop-2-enyl)guanidine?
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 281.45 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111060409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).