1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine

C20H36N4O — CID 109410065

IUPAC1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
SMILESCCC(CC)C(CN/C(=N\C)NCC(CO)c1ccccc1)N(C)C
InChIInChI=1S/C20H36N4O/c1-6-16(7-2)19(24(4)5)14-23-20(21-3)22-13-18(15-25)17-11-9-8-10-12-17/h8-12,16,18-19,25H,6-7,13-15H2,1-5H3,(H2,21,22,23)
InChIKeyYNRQOCJUMYXBFJ-UHFFFAOYSA-N
MW348.54 g/mol
LogP2.29
Rot. Bonds10

About 1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine

1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine (PubChem CID 109410065) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
PubChem CID109410065
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC Name1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
SMILESCCC(CC)C(CN/C(=N\C)NCC(CO)c1ccccc1)N(C)C
InChIInChI=1S/C20H36N4O/c1-6-16(7-2)19(24(4)5)14-23-20(21-3)22-13-18(15-25)17-11-9-8-10-12-17/h8-12,16,18-19,25H,6-7,13-15H2,1-5H3,(H2,21,22,23)
InChIKeyYNRQOCJUMYXBFJ-UHFFFAOYSA-N
XLogP2.29
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 109408317
1-[4-(dimethylamino)-2-ethoxybutyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109408073
1-[2-(dimethylamino)-3-phenylpropyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109408241
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409232
1-(2-ethylsulfonylethyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109407705
1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409736
3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109407642
1-(3-fluoropropyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407562
1-[2-(dimethylamino)-3-ethylpentyl]-2,3-dimethylguanidine
CID 110927065
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 109407564
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 109408697
3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 109408150

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine (CID 109410065) is 1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine is CCC(CC)C(CN/C(=N\C)NCC(CO)c1ccccc1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The InChIKey is YNRQOCJUMYXBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c1-6-16(7-2)19(24(4)5)14-23-20(21-3)22-13-18(15-25)17-11-9-8-10-12-17/h8-12,16,18-19,25H,6-7,13-15H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine has a molecular weight of 348.54 g/mol, XLogP of 2.29, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine is sourced from PubChem (CID 109410065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).