2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine

C18H39N5 — CID 111212869

IUPAC2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N\C)NCC(C)N1CCN(C)CC1
InChIInChI=1S/C18H39N5/c1-6-7-8-9-10-16(2)21-18(19-4)20-15-17(3)23-13-11-22(5)12-14-23/h16-17H,6-15H2,1-5H3,(H2,19,20,21)
InChIKeyIBWFVHCBXRMORB-UHFFFAOYSA-N
MW325.55 g/mol
LogP2.15
Rot. Bonds9

About 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine

2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine (PubChem CID 111212869) has the molecular formula C18H39N5 and a molecular weight of 325.55 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine
PubChem CID111212869
Molecular FormulaC18H39N5
Molecular Weight325.55 g/mol
Exact Mass325.32
IUPAC Name2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N\C)NCC(C)N1CCN(C)CC1
InChIInChI=1S/C18H39N5/c1-6-7-8-9-10-16(2)21-18(19-4)20-15-17(3)23-13-11-22(5)12-14-23/h16-17H,6-15H2,1-5H3,(H2,19,20,21)
InChIKeyIBWFVHCBXRMORB-UHFFFAOYSA-N
XLogP2.15
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.55
LogP ≤ 52.15
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

2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-propylguanidine
CID 111228097
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)guanidine
CID 111179110
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine
CID 111195298
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-heptan-2-yl-2-methylguanidine
CID 111195782
2-methyl-1-(2-methylcyclopropyl)-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111962053
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111325364
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine
CID 111195376
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111944840
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111325363
1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111236032
1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111127583

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine (CID 111212869) is 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine is CCCCCCC(C)N/C(=N\C)NCC(C)N1CCN(C)CC1.
What is the InChIKey of 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine?
The InChIKey is IBWFVHCBXRMORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5/c1-6-7-8-9-10-16(2)21-18(19-4)20-15-17(3)23-13-11-22(5)12-14-23/h16-17H,6-15H2,1-5H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine?
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine has a molecular weight of 325.55 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine is sourced from PubChem (CID 111212869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).