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

C20H43N5O — CID 111240905

IUPAC1-(3-butoxypropyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCCCOCCCN/C(=N/CC(C(C)C)N1CCN(C)CC1)NCC
InChIInChI=1S/C20H43N5O/c1-6-8-15-26-16-9-10-22-20(21-7-2)23-17-19(18(3)4)25-13-11-24(5)12-14-25/h18-19H,6-17H2,1-5H3,(H2,21,22,23)
InChIKeyARZKGFDXSFTCEN-UHFFFAOYSA-N
MW369.60 g/mol
LogP2.02
Rot. Bonds12

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

1-(3-butoxypropyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 111240905) has the molecular formula C20H43N5O and a molecular weight of 369.60 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
PubChem CID111240905
Molecular FormulaC20H43N5O
Molecular Weight369.60 g/mol
Exact Mass369.35
IUPAC Name1-(3-butoxypropyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCCCOCCCN/C(=N/CC(C(C)C)N1CCN(C)CC1)NCC
InChIInChI=1S/C20H43N5O/c1-6-8-15-26-16-9-10-22-20(21-7-2)23-17-19(18(3)4)25-13-11-24(5)12-14-25/h18-19H,6-17H2,1-5H3,(H2,21,22,23)
InChIKeyARZKGFDXSFTCEN-UHFFFAOYSA-N
XLogP2.02
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.60
LogP ≤ 52.02
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-3-(3-methoxypropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 110976593
1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111238743
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111391349
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111693387
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111398995
1-(3-butoxypropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111240398
1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111221905
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-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180120
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111248893
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111930484

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (CID 111240905) is 1-(3-butoxypropyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is CCCCOCCCN/C(=N/CC(C(C)C)N1CCN(C)CC1)NCC.
What is the InChIKey of 1-(3-butoxypropyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The InChIKey is ARZKGFDXSFTCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N5O/c1-6-8-15-26-16-9-10-22-20(21-7-2)23-17-19(18(3)4)25-13-11-24(5)12-14-25/h18-19H,6-17H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-(3-butoxypropyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
1-(3-butoxypropyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 369.60 g/mol, XLogP of 2.02, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111240905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).