2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine

C21H37N3O — CID 111789846

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NC(C)CCc1ccccc1
InChIInChI=1S/C21H37N3O/c1-5-21(6-2,15-16-25)17-23-20(22-7-3)24-18(4)13-14-19-11-9-8-10-12-19/h8-12,18,25H,5-7,13-17H2,1-4H3,(H2,22,23,24)
InChIKeyNXGHDCZVPLLZMK-UHFFFAOYSA-N
MW347.55 g/mol
LogP3.75
Rot. Bonds11

About 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine (PubChem CID 111789846) has the molecular formula C21H37N3O and a molecular weight of 347.55 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
PubChem CID111789846
Molecular FormulaC21H37N3O
Molecular Weight347.55 g/mol
Exact Mass347.29
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NC(C)CCc1ccccc1
InChIInChI=1S/C21H37N3O/c1-5-21(6-2,15-16-25)17-23-20(22-7-3)24-18(4)13-14-19-11-9-8-10-12-19/h8-12,18,25H,5-7,13-17H2,1-4H3,(H2,22,23,24)
InChIKeyNXGHDCZVPLLZMK-UHFFFAOYSA-N
XLogP3.75
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
CID 111772740
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine
CID 111716504
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111772739
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111789877
1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111171873
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172208
N-tert-butyl-2-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]acetamide;hydroiodide
CID 111171748
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111716411
1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111716686
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172407
1-benzyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-1-methylguanidine
CID 111546039
2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172620

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine (CID 111789846) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine is CCN/C(=N\CC(CC)(CC)CCO)NC(C)CCc1ccccc1.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine?
The InChIKey is NXGHDCZVPLLZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O/c1-5-21(6-2,15-16-25)17-23-20(22-7-3)24-18(4)13-14-19-11-9-8-10-12-19/h8-12,18,25H,5-7,13-17H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine?
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine has a molecular weight of 347.55 g/mol, XLogP of 3.75, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine is sourced from PubChem (CID 111789846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).