1-(2,2-diethyl-4-hydroxybutyl)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine

C20H36N4O — CID 111716610

IUPAC1-(2,2-diethyl-4-hydroxybutyl)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)c1)NCC(CC)(CC)CCO
InChIInChI=1S/C20H36N4O/c1-6-20(7-2,12-13-25)16-23-19(21-8-3)22-15-17-10-9-11-18(14-17)24(4)5/h9-11,14,25H,6-8,12-13,15-16H2,1-5H3,(H2,21,22,23)
InChIKeyYOYWNMBSGFMPAK-UHFFFAOYSA-N
MW348.54 g/mol
LogP3.00
Rot. Bonds10

About 1-(2,2-diethyl-4-hydroxybutyl)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine

1-(2,2-diethyl-4-hydroxybutyl)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine (PubChem CID 111716610) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is 1-(2,2-diethyl-4-hydroxybutyl)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-(2,2-diethyl-4-hydroxybutyl)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine
PubChem CID111716610
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC Name1-(2,2-diethyl-4-hydroxybutyl)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)c1)NCC(CC)(CC)CCO
InChIInChI=1S/C20H36N4O/c1-6-20(7-2,12-13-25)16-23-19(21-8-3)22-15-17-10-9-11-18(14-17)24(4)5/h9-11,14,25H,6-8,12-13,15-16H2,1-5H3,(H2,21,22,23)
InChIKeyYOYWNMBSGFMPAK-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
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-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111716442
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine
CID 111225671
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180678
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111716194
N-[3-[[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111716439
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111716061
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111716588
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243677
N-[3-[[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111716017
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477416
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111716313
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111716614

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine?
The IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine (CID 111716610) is 1-(2,2-diethyl-4-hydroxybutyl)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-(2,2-diethyl-4-hydroxybutyl)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-(2,2-diethyl-4-hydroxybutyl)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1cccc(N(C)C)c1)NCC(CC)(CC)CCO.
What is the InChIKey of 1-(2,2-diethyl-4-hydroxybutyl)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine?
The InChIKey is YOYWNMBSGFMPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c1-6-20(7-2,12-13-25)16-23-19(21-8-3)22-15-17-10-9-11-18(14-17)24(4)5/h9-11,14,25H,6-8,12-13,15-16H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-(2,2-diethyl-4-hydroxybutyl)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine?
1-(2,2-diethyl-4-hydroxybutyl)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine has a molecular weight of 348.54 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethyl-4-hydroxybutyl)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111716610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).