1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine

C16H27N3O — CID 110917028

IUPAC1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine
SMILESCCNC(=NCCCCOCc1ccccc1)NCC
InChIInChI=1S/C16H27N3O/c1-3-17-16(18-4-2)19-12-8-9-13-20-14-15-10-6-5-7-11-15/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3,(H2,17,18,19)
InChIKeyPFAOFUOUJHLOQD-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.56
Rot. Bonds9

About 1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine

1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine (PubChem CID 110917028) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine
PubChem CID110917028
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine
SMILESCCNC(=NCCCCOCc1ccccc1)NCC
InChIInChI=1S/C16H27N3O/c1-3-17-16(18-4-2)19-12-8-9-13-20-14-15-10-6-5-7-11-15/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3,(H2,17,18,19)
InChIKeyPFAOFUOUJHLOQD-UHFFFAOYSA-N
XLogP2.56
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-(4-phenylmethoxybutyl)guanidine
CID 111404809
1-ethyl-3-(2-methylcyclopropyl)-2-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111962110
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111213506
1-ethyl-2-(4-phenylmethoxybutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316899
1-(4-ethoxybutyl)-3-ethyl-2-(5-phenylpentyl)guanidine
CID 111945201
3-[2-[[N-ethyl-N'-(4-phenylmethoxybutyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670819
1-ethyl-3-(2-methoxyethyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110942179
2-benzyl-1-ethyl-3-(2-phenylmethoxyethyl)guanidine
CID 111963897
1-ethyl-2-(3-methylbutyl)-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111963968
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111978883
1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110925501
1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111939903

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine?
The IUPAC name of 1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine (CID 110917028) is 1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine.
What is the SMILES notation for 1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine?
The canonical SMILES for 1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine is CCNC(=NCCCCOCc1ccccc1)NCC.
What is the InChIKey of 1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine?
The InChIKey is PFAOFUOUJHLOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-3-17-16(18-4-2)19-12-8-9-13-20-14-15-10-6-5-7-11-15/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3,(H2,17,18,19).
What are the key properties of 1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine?
1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine is sourced from PubChem (CID 110917028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).