2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C19H39N5O2 — CID 111645274

IUPAC2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(/NCCCCN1CCN(C)CC1)NCCCOCC1CCOC1
InChIInChI=1S/C19H39N5O2/c1-20-19(22-8-5-14-25-16-18-6-15-26-17-18)21-7-3-4-9-24-12-10-23(2)11-13-24/h18H,3-17H2,1-2H3,(H2,20,21,22)
InChIKeyXAWGQRUSNJVONY-UHFFFAOYSA-N
MW369.55 g/mol
LogP0.62
Rot. Bonds11

About 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111645274) has the molecular formula C19H39N5O2 and a molecular weight of 369.55 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111645274
Molecular FormulaC19H39N5O2
Molecular Weight369.55 g/mol
Exact Mass369.31
IUPAC Name2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(/NCCCCN1CCN(C)CC1)NCCCOCC1CCOC1
InChIInChI=1S/C19H39N5O2/c1-20-19(22-8-5-14-25-16-18-6-15-26-17-18)21-7-3-4-9-24-12-10-23(2)11-13-24/h18H,3-17H2,1-2H3,(H2,20,21,22)
InChIKeyXAWGQRUSNJVONY-UHFFFAOYSA-N
XLogP0.62
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647559
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648383
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644896
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644144
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647028
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647514
1-(3-methoxypropyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647528
2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647572
1-ethyl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645237
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111648364
1-(2-ethoxyethyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645564
1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111223353

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111645274) is 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is C/N=C(/NCCCCN1CCN(C)CC1)NCCCOCC1CCOC1.
What is the InChIKey of 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is XAWGQRUSNJVONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O2/c1-20-19(22-8-5-14-25-16-18-6-15-26-17-18)21-7-3-4-9-24-12-10-23(2)11-13-24/h18H,3-17H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 369.55 g/mol, XLogP of 0.62, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111645274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).