1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine

C23H41N5O2 — CID 109492111

IUPAC1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)NCC(O)c1cccc(OC(C)C)c1
InChIInChI=1S/C23H41N5O2/c1-6-24-23(25-16-19(5)28-13-11-27(7-2)12-14-28)26-17-22(29)20-9-8-10-21(15-20)30-18(3)4/h8-10,15,18-19,22,29H,6-7,11-14,16-17H2,1-5H3,(H2,24,25,26)
InChIKeyYZVBVWSPGUHDMV-UHFFFAOYSA-N
MW419.61 g/mol
LogP2.09
Rot. Bonds10

About 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine

1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine (PubChem CID 109492111) has the molecular formula C23H41N5O2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
PubChem CID109492111
Molecular FormulaC23H41N5O2
Molecular Weight419.61 g/mol
Exact Mass419.33
IUPAC Name1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)NCC(O)c1cccc(OC(C)C)c1
InChIInChI=1S/C23H41N5O2/c1-6-24-23(25-16-19(5)28-13-11-27(7-2)12-14-28)26-17-22(29)20-9-8-10-21(15-20)30-18(3)4/h8-10,15,18-19,22,29H,6-7,11-14,16-17H2,1-5H3,(H2,24,25,26)
InChIKeyYZVBVWSPGUHDMV-UHFFFAOYSA-N
XLogP2.09
TPSA72.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686171
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109495648
1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 109491169
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 109493405
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491107
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 109491160
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491471
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491576
1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 109491674
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491231
4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109491402
1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 109491099

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine (CID 109492111) is 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine is CCN/C(=N\CC(C)N1CCN(CC)CC1)NCC(O)c1cccc(OC(C)C)c1.
What is the InChIKey of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
The InChIKey is YZVBVWSPGUHDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O2/c1-6-24-23(25-16-19(5)28-13-11-27(7-2)12-14-28)26-17-22(29)20-9-8-10-21(15-20)30-18(3)4/h8-10,15,18-19,22,29H,6-7,11-14,16-17H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine has a molecular weight of 419.61 g/mol, XLogP of 2.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine is sourced from PubChem (CID 109492111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).