1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine

C16H35N5O — CID 111223353

IUPAC1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCOCCCN/C(=N\C)NCCCCN1CCN(C)CC1
InChIInChI=1S/C16H35N5O/c1-4-22-15-7-9-19-16(17-2)18-8-5-6-10-21-13-11-20(3)12-14-21/h4-15H2,1-3H3,(H2,17,18,19)
InChIKeyOGJGUHWSBLYHQJ-UHFFFAOYSA-N
MW313.49 g/mol
LogP0.61
Rot. Bonds10

About 1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine

1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 111223353) has the molecular formula C16H35N5O and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
PubChem CID111223353
Molecular FormulaC16H35N5O
Molecular Weight313.49 g/mol
Exact Mass313.28
IUPAC Name1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCOCCCN/C(=N\C)NCCCCN1CCN(C)CC1
InChIInChI=1S/C16H35N5O/c1-4-22-15-7-9-19-16(17-2)18-8-5-6-10-21-13-11-20(3)12-14-21/h4-15H2,1-3H3,(H2,17,18,19)
InChIKeyOGJGUHWSBLYHQJ-UHFFFAOYSA-N
XLogP0.61
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 50.61
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-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111223356
1-(3-ethoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111222136
1-(3-butoxypropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111238754
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-[2-(azepan-1-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111946168
1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111324730
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645274
tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111946201
1-(3-butoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111238908
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111944840
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111221812
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111946144

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine (CID 111223353) is 1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine is CCOCCCN/C(=N\C)NCCCCN1CCN(C)CC1.
What is the InChIKey of 1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The InChIKey is OGJGUHWSBLYHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5O/c1-4-22-15-7-9-19-16(17-2)18-8-5-6-10-21-13-11-20(3)12-14-21/h4-15H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 313.49 g/mol, XLogP of 0.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111223353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).