1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine

C25H43N5O2 — CID 111647744

IUPAC1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H43N5O2/c1-2-26-25(28-13-8-19-31-21-23-11-20-32-22-23)27-12-6-7-14-29-15-17-30(18-16-29)24-9-4-3-5-10-24/h3-5,9-10,23H,2,6-8,11-22H2,1H3,(H2,26,27,28)
InChIKeyFRUBGLIEDIISGE-UHFFFAOYSA-N
MW445.65 g/mol
LogP2.59
Rot. Bonds13

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

1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine (PubChem CID 111647744) has the molecular formula C25H43N5O2 and a molecular weight of 445.65 g/mol. Its IUPAC name is 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
PubChem CID111647744
Molecular FormulaC25H43N5O2
Molecular Weight445.65 g/mol
Exact Mass445.34
IUPAC Name1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H43N5O2/c1-2-26-25(28-13-8-19-31-21-23-11-20-32-22-23)27-12-6-7-14-29-15-17-30(18-16-29)24-9-4-3-5-10-24/h3-5,9-10,23H,2,6-8,11-22H2,1H3,(H2,26,27,28)
InChIKeyFRUBGLIEDIISGE-UHFFFAOYSA-N
XLogP2.59
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 52.59
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-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111406620
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine
CID 111647724
1-[4-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111643513
1-ethyl-3-hexyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645451
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645862
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111646364
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111646771
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647028
1-ethyl-3-(2-methoxyethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110940489
1-ethyl-3-(5-methoxypentyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645976
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111646738
1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646773

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine (CID 111647744) is 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine is CCN/C(=N\CCCOCC1CCOC1)NCCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
The InChIKey is FRUBGLIEDIISGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O2/c1-2-26-25(28-13-8-19-31-21-23-11-20-32-22-23)27-12-6-7-14-29-15-17-30(18-16-29)24-9-4-3-5-10-24/h3-5,9-10,23H,2,6-8,11-22H2,1H3,(H2,26,27,28).
What are the key properties of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine has a molecular weight of 445.65 g/mol, XLogP of 2.59, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111647744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).