1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine

C20H31N5O — CID 111970698

IUPAC1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)NCCOCCC(C)C
InChIInChI=1S/C20H31N5O/c1-4-21-20(22-11-13-26-12-10-16(2)3)24-15-19-23-14-18(25-19)17-8-6-5-7-9-17/h5-9,14,16H,4,10-13,15H2,1-3H3,(H,23,25)(H2,21,22,24)
InChIKeyFVYHLQTXBZLDTO-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.19
Rot. Bonds10

About 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine

1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine (PubChem CID 111970698) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
PubChem CID111970698
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)NCCOCCC(C)C
InChIInChI=1S/C20H31N5O/c1-4-21-20(22-11-13-26-12-10-16(2)3)24-15-19-23-14-18(25-19)17-8-6-5-7-9-17/h5-9,14,16H,4,10-13,15H2,1-3H3,(H,23,25)(H2,21,22,24)
InChIKeyFVYHLQTXBZLDTO-UHFFFAOYSA-N
XLogP3.19
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.19
H-Bond Donors ≤ 53
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-ethyl-3-(3-phenoxypropyl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111418659
1-ethyl-3-(3-methoxypropyl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 110976421
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111248428
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111237171
tert-butyl N-[3-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886899
N-[2-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927710
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 109494218
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111389549
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111593794
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016424
1-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689909
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111971180

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine (CID 111970698) is 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)NCCOCCC(C)C.
What is the InChIKey of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
The InChIKey is FVYHLQTXBZLDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-4-21-20(22-11-13-26-12-10-16(2)3)24-15-19-23-14-18(25-19)17-8-6-5-7-9-17/h5-9,14,16H,4,10-13,15H2,1-3H3,(H,23,25)(H2,21,22,24).
What are the key properties of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine has a molecular weight of 357.50 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111970698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).