1-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine

C19H41N5 — CID 111195376

IUPAC1-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine
SMILESCCCCCC(C)N/C(=N\C)NCCCCN1CCN(CC)CC1
InChIInChI=1S/C19H41N5/c1-5-7-8-11-18(3)22-19(20-4)21-12-9-10-13-24-16-14-23(6-2)15-17-24/h18H,5-17H2,1-4H3,(H2,20,21,22)
InChIKeyIFLJTMOLUGQNJQ-UHFFFAOYSA-N
MW339.57 g/mol
LogP2.54
Rot. Bonds11

About 1-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine

1-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine (PubChem CID 111195376) has the molecular formula C19H41N5 and a molecular weight of 339.57 g/mol. Its IUPAC name is 1-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine.

Molecular Properties

Compound Name1-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine
PubChem CID111195376
Molecular FormulaC19H41N5
Molecular Weight339.57 g/mol
Exact Mass339.34
IUPAC Name1-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine
SMILESCCCCCC(C)N/C(=N\C)NCCCCN1CCN(CC)CC1
InChIInChI=1S/C19H41N5/c1-5-7-8-11-18(3)22-19(20-4)21-12-9-10-13-24-16-14-23(6-2)15-17-24/h18H,5-17H2,1-4H3,(H2,20,21,22)
InChIKeyIFLJTMOLUGQNJQ-UHFFFAOYSA-N
XLogP2.54
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.57
LogP ≤ 52.54
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-[2-(4-ethylpiperazin-1-yl)ethyl]-3-heptan-2-yl-2-methylguanidine
CID 111195782
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203828
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-hexyl-2-methylguanidine
CID 111160677
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine
CID 111580194
1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 109482604
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine
CID 111195298
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-octan-2-ylguanidine
CID 111212487
1-butan-2-yl-3-hexyl-2-methylguanidine
CID 110944622
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111161553
1-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110943787
methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate
CID 111195178

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine?
The IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine (CID 111195376) is 1-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine.
What is the SMILES notation for 1-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine?
The canonical SMILES for 1-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine is CCCCCC(C)N/C(=N\C)NCCCCN1CCN(CC)CC1.
What is the InChIKey of 1-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine?
The InChIKey is IFLJTMOLUGQNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N5/c1-5-7-8-11-18(3)22-19(20-4)21-12-9-10-13-24-16-14-23(6-2)15-17-24/h18H,5-17H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine?
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine has a molecular weight of 339.57 g/mol, XLogP of 2.54, 11 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]-3-heptan-2-yl-2-methylguanidine is sourced from PubChem (CID 111195376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).