1-ethyl-3-(2-methylcyclopropyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine

C18H29N3O — CID 111690508

IUPAC1-ethyl-3-(2-methylcyclopropyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(C)(C)C)NC1CC1C
InChIInChI=1S/C18H29N3O/c1-6-19-17(21-15-11-13(15)2)20-12-14-9-7-8-10-16(14)22-18(3,4)5/h7-10,13,15H,6,11-12H2,1-5H3,(H2,19,20,21)
InChIKeyXBSQIKMEXXOLDT-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.33
Rot. Bonds5

About 1-ethyl-3-(2-methylcyclopropyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine

1-ethyl-3-(2-methylcyclopropyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine (PubChem CID 111690508) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylcyclopropyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methylcyclopropyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
PubChem CID111690508
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name1-ethyl-3-(2-methylcyclopropyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(C)(C)C)NC1CC1C
InChIInChI=1S/C18H29N3O/c1-6-19-17(21-15-11-13(15)2)20-12-14-9-7-8-10-16(14)22-18(3,4)5/h7-10,13,15H,6,11-12H2,1-5H3,(H2,19,20,21)
InChIKeyXBSQIKMEXXOLDT-UHFFFAOYSA-N
XLogP3.33
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111864846
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963029
1-tert-butyl-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111493893
N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111690518
1-ethyl-3-(2-methylcyclopropyl)-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111961522
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111690421
1-ethyl-3-(5-methoxypentyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111690318
1-ethyl-3-(2-methylcyclopropyl)-2-(quinolin-8-ylmethyl)guanidine
CID 111963065
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(2-methylphenoxy)ethyl]guanidine
CID 111963329
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111889314
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111691000
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine
CID 111961455

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylcyclopropyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-methylcyclopropyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine (CID 111690508) is 1-ethyl-3-(2-methylcyclopropyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methylcyclopropyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-methylcyclopropyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1OC(C)(C)C)NC1CC1C.
What is the InChIKey of 1-ethyl-3-(2-methylcyclopropyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The InChIKey is XBSQIKMEXXOLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-6-19-17(21-15-11-13(15)2)20-12-14-9-7-8-10-16(14)22-18(3,4)5/h7-10,13,15H,6,11-12H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(2-methylcyclopropyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
1-ethyl-3-(2-methylcyclopropyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine has a molecular weight of 303.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylcyclopropyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine is sourced from PubChem (CID 111690508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).