1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine

C23H41N5O — CID 111691000

IUPAC1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(C)(C)C)NCC(C)N1CCN(CC)CC1
InChIInChI=1S/C23H41N5O/c1-7-24-22(25-17-19(3)28-15-13-27(8-2)14-16-28)26-18-20-11-9-10-12-21(20)29-23(4,5)6/h9-12,19H,7-8,13-18H2,1-6H3,(H2,24,25,26)
InChIKeyVZHNFOTYELAYQB-UHFFFAOYSA-N
MW403.62 g/mol
LogP2.94
Rot. Bonds8

About 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine (PubChem CID 111691000) has the molecular formula C23H41N5O and a molecular weight of 403.62 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
PubChem CID111691000
Molecular FormulaC23H41N5O
Molecular Weight403.62 g/mol
Exact Mass403.33
IUPAC Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(C)(C)C)NCC(C)N1CCN(CC)CC1
InChIInChI=1S/C23H41N5O/c1-7-24-22(25-17-19(3)28-15-13-27(8-2)14-16-28)26-18-20-11-9-10-12-21(20)29-23(4,5)6/h9-12,19H,7-8,13-18H2,1-6H3,(H2,24,25,26)
InChIKeyVZHNFOTYELAYQB-UHFFFAOYSA-N
XLogP2.94
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215881
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555906
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111197621
1-tert-butyl-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111493893
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940393
1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847756
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672986
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375532
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
CID 111175681
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111602576
N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111690518
1-ethyl-3-(2-methylcyclopropyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111690508

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine (CID 111691000) is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1OC(C)(C)C)NCC(C)N1CCN(CC)CC1.
What is the InChIKey of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The InChIKey is VZHNFOTYELAYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O/c1-7-24-22(25-17-19(3)28-15-13-27(8-2)14-16-28)26-18-20-11-9-10-12-21(20)29-23(4,5)6/h9-12,19H,7-8,13-18H2,1-6H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine has a molecular weight of 403.62 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine is sourced from PubChem (CID 111691000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).