1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine

C20H36N4O — CID 110999013

IUPAC1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCCOc1ccccc1
InChIInChI=1S/C20H36N4O/c1-5-24(6-2)16-10-12-18(3)23-20(21-4)22-15-11-17-25-19-13-8-7-9-14-19/h7-9,13-14,18H,5-6,10-12,15-17H2,1-4H3,(H2,21,22,23)
InChIKeyGTRIHABQJRYLET-UHFFFAOYSA-N
MW348.54 g/mol
LogP3.13
Rot. Bonds12

About 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine (PubChem CID 110999013) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine
PubChem CID110999013
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCCOc1ccccc1
InChIInChI=1S/C20H36N4O/c1-5-24(6-2)16-10-12-18(3)23-20(21-4)22-15-11-17-25-19-13-8-7-9-14-19/h7-9,13-14,18H,5-6,10-12,15-17H2,1-4H3,(H2,21,22,23)
InChIKeyGTRIHABQJRYLET-UHFFFAOYSA-N
XLogP3.13
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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-[2-(2-methylphenoxy)ethyl]guanidine
CID 111000113
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
CID 110999725
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111964038
1-butan-2-yl-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 110945821
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-[5-(diethylamino)pentan-2-yl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 110998382
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(N-methylanilino)propyl]guanidine
CID 110998033
1-[5-(diethylamino)pentan-2-yl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 110998322
2-methyl-1-(2-phenoxyethyl)-3-(1-phenylethyl)guanidine
CID 75532598
1-[3-(diethylamino)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403007

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine (CID 110999013) is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine is CCN(CC)CCCC(C)N/C(=N\C)NCCCOc1ccccc1.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine?
The InChIKey is GTRIHABQJRYLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c1-5-24(6-2)16-10-12-18(3)23-20(21-4)22-15-11-17-25-19-13-8-7-9-14-19/h7-9,13-14,18H,5-6,10-12,15-17H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine?
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine has a molecular weight of 348.54 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine is sourced from PubChem (CID 110999013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).