1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

C23H34N6O — CID 109418108

IUPAC1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)NCC(C)(O)c1ccccc1
InChIInChI=1S/C23H34N6O/c1-4-24-22(27-18-23(2,30)20-8-6-5-7-9-20)26-17-19-10-11-21(25-16-19)29-14-12-28(3)13-15-29/h5-11,16,30H,4,12-15,17-18H2,1-3H3,(H2,24,26,27)
InChIKeyKIFAHCNCOPYMJO-UHFFFAOYSA-N
MW410.57 g/mol
LogP1.80
Rot. Bonds7

About 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 109418108) has the molecular formula C23H34N6O and a molecular weight of 410.57 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID109418108
Molecular FormulaC23H34N6O
Molecular Weight410.57 g/mol
Exact Mass410.28
IUPAC Name1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)NCC(C)(O)c1ccccc1
InChIInChI=1S/C23H34N6O/c1-4-24-22(27-18-23(2,30)20-8-6-5-7-9-20)26-17-19-10-11-21(25-16-19)29-14-12-28(3)13-15-29/h5-11,16,30H,4,12-15,17-18H2,1-3H3,(H2,24,26,27)
InChIKeyKIFAHCNCOPYMJO-UHFFFAOYSA-N
XLogP1.80
TPSA76.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 51.80
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-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111663825
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 109417320
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111672661
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267880
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111849897
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420294
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171562
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111882571
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111882570
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418017
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417621
1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664290

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (CID 109418108) is 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)NCC(C)(O)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is KIFAHCNCOPYMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O/c1-4-24-22(27-18-23(2,30)20-8-6-5-7-9-20)26-17-19-10-11-21(25-16-19)29-14-12-28(3)13-15-29/h5-11,16,30H,4,12-15,17-18H2,1-3H3,(H2,24,26,27).
What are the key properties of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 410.57 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 109418108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).