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

C17H37N5O — CID 110976593

IUPAC1-ethyl-3-(3-methoxypropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCCOC
InChIInChI=1S/C17H37N5O/c1-6-18-17(19-8-7-13-23-5)20-14-16(15(2)3)22-11-9-21(4)10-12-22/h15-16H,6-14H2,1-5H3,(H2,18,19,20)
InChIKeyCRKFCYXLPHBHGZ-UHFFFAOYSA-N
MW327.52 g/mol
LogP0.85
Rot. Bonds9

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

1-ethyl-3-(3-methoxypropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 110976593) has the molecular formula C17H37N5O and a molecular weight of 327.52 g/mol. Its IUPAC name is 1-ethyl-3-(3-methoxypropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methoxypropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
PubChem CID110976593
Molecular FormulaC17H37N5O
Molecular Weight327.52 g/mol
Exact Mass327.30
IUPAC Name1-ethyl-3-(3-methoxypropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCCOC
InChIInChI=1S/C17H37N5O/c1-6-18-17(19-8-7-13-23-5)20-14-16(15(2)3)22-11-9-21(4)10-12-22/h15-16H,6-14H2,1-5H3,(H2,18,19,20)
InChIKeyCRKFCYXLPHBHGZ-UHFFFAOYSA-N
XLogP0.85
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 50.85
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-butoxypropyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111240905
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111391349
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111248893
1-ethyl-3-(2-methoxyethyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 110942553
1-ethyl-3-(2-methoxyethyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110942554
1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111870644
1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111870645
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111398995
1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111221905
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111311579
1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111238743
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135005

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methoxypropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-methoxypropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (CID 110976593) is 1-ethyl-3-(3-methoxypropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methoxypropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-methoxypropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is CCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCCOC.
What is the InChIKey of 1-ethyl-3-(3-methoxypropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The InChIKey is CRKFCYXLPHBHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5O/c1-6-18-17(19-8-7-13-23-5)20-14-16(15(2)3)22-11-9-21(4)10-12-22/h15-16H,6-14H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-(3-methoxypropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
1-ethyl-3-(3-methoxypropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 327.52 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methoxypropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 110976593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).