2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine

C24H50N6 — CID 111937117

IUPAC2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCCCCC1)NCCCCN1CCN(CC)CC1
InChIInChI=1S/C24H50N6/c1-5-25-24(26-13-9-12-14-29-19-17-28(6-2)18-20-29)27-21-23(22(3)4)30-15-10-7-8-11-16-30/h22-23H,5-21H2,1-4H3,(H2,25,26,27)
InChIKeyULQGWRMNXIPIME-UHFFFAOYSA-N
MW422.71 g/mol
LogP2.86
Rot. Bonds11

About 2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine

2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine (PubChem CID 111937117) has the molecular formula C24H50N6 and a molecular weight of 422.71 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
PubChem CID111937117
Molecular FormulaC24H50N6
Molecular Weight422.71 g/mol
Exact Mass422.41
IUPAC Name2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCCCCC1)NCCCCN1CCN(CC)CC1
InChIInChI=1S/C24H50N6/c1-5-25-24(26-13-9-12-14-29-19-17-28(6-2)18-20-29)27-21-23(22(3)4)30-15-10-7-8-11-16-30/h22-23H,5-21H2,1-4H3,(H2,25,26,27)
InChIKeyULQGWRMNXIPIME-UHFFFAOYSA-N
XLogP2.86
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.71
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-(2-ethylbutyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111890994
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972920
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417114
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931992
2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147954
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474564
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343670
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111936689
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine
CID 111130454
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188264
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127269

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine (CID 111937117) is 2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine is CCN/C(=N\CC(C(C)C)N1CCCCCC1)NCCCCN1CCN(CC)CC1.
What is the InChIKey of 2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine?
The InChIKey is ULQGWRMNXIPIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N6/c1-5-25-24(26-13-9-12-14-29-19-17-28(6-2)18-20-29)27-21-23(22(3)4)30-15-10-7-8-11-16-30/h22-23H,5-21H2,1-4H3,(H2,25,26,27).
What are the key properties of 2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine?
2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine has a molecular weight of 422.71 g/mol, XLogP of 2.86, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111937117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).