1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine

C20H31N5O — CID 111776992

IUPAC1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine
SMILESCCN/C(=N\CCCOc1ccccc1)NCCCCn1ccnc1C
InChIInChI=1S/C20H31N5O/c1-3-21-20(23-12-7-8-15-25-16-14-22-18(25)2)24-13-9-17-26-19-10-5-4-6-11-19/h4-6,10-11,14,16H,3,7-9,12-13,15,17H2,1-2H3,(H2,21,23,24)
InChIKeyUXGMQBWDGLQCCJ-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.00
Rot. Bonds11

About 1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine

1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine (PubChem CID 111776992) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine
PubChem CID111776992
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine
SMILESCCN/C(=N\CCCOc1ccccc1)NCCCCn1ccnc1C
InChIInChI=1S/C20H31N5O/c1-3-21-20(23-12-7-8-15-25-16-14-22-18(25)2)24-13-9-17-26-19-10-5-4-6-11-19/h4-6,10-11,14,16H,3,7-9,12-13,15,17H2,1-2H3,(H2,21,23,24)
InChIKeyUXGMQBWDGLQCCJ-UHFFFAOYSA-N
XLogP3.00
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine
CID 111773266
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111776393
1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983062
1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111769289
1-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473233
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-phenoxypropyl)guanidine
CID 111418357
1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004942
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine
CID 111278571
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111773501
1-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111774676
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111520608
1-ethyl-3-(5-methylhexan-2-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111773388

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine?
The IUPAC name of 1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine (CID 111776992) is 1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine is CCN/C(=N\CCCOc1ccccc1)NCCCCn1ccnc1C.
What is the InChIKey of 1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine?
The InChIKey is UXGMQBWDGLQCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-3-21-20(23-12-7-8-15-25-16-14-22-18(25)2)24-13-9-17-26-19-10-5-4-6-11-19/h4-6,10-11,14,16H,3,7-9,12-13,15,17H2,1-2H3,(H2,21,23,24).
What are the key properties of 1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine?
1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine has a molecular weight of 357.50 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine is sourced from PubChem (CID 111776992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).