1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

C21H34N6O — CID 111656710

IUPAC1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCC(Cc1ccccc1)N(C)C
InChIInChI=1S/C21H34N6O/c1-6-22-20(24-16-21(2,28)18-13-25-27(5)15-18)23-14-19(26(3)4)12-17-10-8-7-9-11-17/h7-11,13,15,19,28H,6,12,14,16H2,1-5H3,(H2,22,23,24)
InChIKeyLTKITUYBUIKNBH-UHFFFAOYSA-N
MW386.54 g/mol
LogP1.36
Rot. Bonds9

About 1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111656710) has the molecular formula C21H34N6O and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111656710
Molecular FormulaC21H34N6O
Molecular Weight386.54 g/mol
Exact Mass386.28
IUPAC Name1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCC(Cc1ccccc1)N(C)C
InChIInChI=1S/C21H34N6O/c1-6-22-20(24-16-21(2,28)18-13-25-27(5)15-18)23-14-19(26(3)4)12-17-10-8-7-9-11-17/h7-11,13,15,19,28H,6,12,14,16H2,1-5H3,(H2,22,23,24)
InChIKeyLTKITUYBUIKNBH-UHFFFAOYSA-N
XLogP1.36
TPSA77.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 51.36
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-[2-(dimethylamino)-3-ethylpentyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656164
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655935
1-(3-anilinopropyl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656950
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111656448
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111655959
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111656533
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657045
1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655657
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111656472
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111656368
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111655618
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657069

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111656710) is 1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCC(Cc1ccccc1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is LTKITUYBUIKNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O/c1-6-22-20(24-16-21(2,28)18-13-25-27(5)15-18)23-14-19(26(3)4)12-17-10-8-7-9-11-17/h7-11,13,15,19,28H,6,12,14,16H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 386.54 g/mol, XLogP of 1.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111656710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).