1-tert-butyl-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide

C17H27FIN3 — CID 110966779

IUPAC1-tert-butyl-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CC1)NC(C)(C)C.I
InChIInChI=1S/C17H26FN3.HI/c1-5-19-15(21-16(2,3)4)20-12-17(10-11-17)13-6-8-14(18)9-7-13;/h6-9H,5,10-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyFNNRKICAJBVJCQ-UHFFFAOYSA-N
MW419.33 g/mol
LogP3.83
Rot. Bonds4

About 1-tert-butyl-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide

1-tert-butyl-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide (PubChem CID 110966779) has the molecular formula C17H27FIN3 and a molecular weight of 419.33 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
PubChem CID110966779
Molecular FormulaC17H27FIN3
Molecular Weight419.33 g/mol
Exact Mass419.12
IUPAC Name1-tert-butyl-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CC1)NC(C)(C)C.I
InChIInChI=1S/C17H26FN3.HI/c1-5-19-15(21-16(2,3)4)20-12-17(10-11-17)13-6-8-14(18)9-7-13;/h6-9H,5,10-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyFNNRKICAJBVJCQ-UHFFFAOYSA-N
XLogP3.83
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126844
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111869798
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976134
1-tert-butyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 110964384
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111407022
1-tert-butyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110965859
1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111151250
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111665708
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111191404
1-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180013
tert-butyl N-[3-[[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886750
1-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-propan-2-ylguanidine
CID 111126069

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide (CID 110966779) is 1-tert-butyl-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2ccc(F)cc2)CC1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The InChIKey is FNNRKICAJBVJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3.HI/c1-5-19-15(21-16(2,3)4)20-12-17(10-11-17)13-6-8-14(18)9-7-13;/h6-9H,5,10-12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-tert-butyl-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide?
1-tert-butyl-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide has a molecular weight of 419.33 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110966779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).