1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine

C20H36N4O2 — CID 111779789

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCc1ccc(OC)cc1O
InChIInChI=1S/C20H36N4O2/c1-6-24(7-2)14-8-9-16(3)23-20(21-4)22-13-12-17-10-11-18(26-5)15-19(17)25/h10-11,15-16,25H,6-9,12-14H2,1-5H3,(H2,21,22,23)
InChIKeyDMLMOTDALORWFL-UHFFFAOYSA-N
MW364.53 g/mol
LogP2.62
Rot. Bonds11

About 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine

1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111779789) has the molecular formula C20H36N4O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111779789
Molecular FormulaC20H36N4O2
Molecular Weight364.53 g/mol
Exact Mass364.28
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCc1ccc(OC)cc1O
InChIInChI=1S/C20H36N4O2/c1-6-24(7-2)14-8-9-16(3)23-20(21-4)22-13-12-17-10-11-18(26-5)15-19(17)25/h10-11,15-16,25H,6-9,12-14H2,1-5H3,(H2,21,22,23)
InChIKeyDMLMOTDALORWFL-UHFFFAOYSA-N
XLogP2.62
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-heptan-2-yl-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111782098
1-[5-(diethylamino)pentan-2-yl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
CID 111000101
1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 110999507
1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111780582
1-[2-(3-chlorophenyl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999501
1-[5-(diethylamino)pentan-2-yl]-3-[2-[4-(dimethylamino)phenyl]ethyl]-2-methylguanidine
CID 110998649
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 110998723
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 110999013
1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111787201
1-[5-(diethylamino)pentan-2-yl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 110999198
1-[5-(diethylamino)pentan-2-yl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 110998971
3-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111771442

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine (CID 111779789) is 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine is CCN(CC)CCCC(C)N/C(=N\C)NCCc1ccc(OC)cc1O.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is DMLMOTDALORWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2/c1-6-24(7-2)14-8-9-16(3)23-20(21-4)22-13-12-17-10-11-18(26-5)15-19(17)25/h10-11,15-16,25H,6-9,12-14H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine?
1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 364.53 g/mol, XLogP of 2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111779789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).