1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide

C16H25FIN3 — CID 111126844

IUPAC1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CC1)NC(C)C.I
InChIInChI=1S/C16H24FN3.HI/c1-4-18-15(20-12(2)3)19-11-16(9-10-16)13-5-7-14(17)8-6-13;/h5-8,12H,4,9-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyMTFCTQZZHXBDBI-UHFFFAOYSA-N
MW405.30 g/mol
LogP3.44
Rot. Bonds5

About 1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide

1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111126844) has the molecular formula C16H25FIN3 and a molecular weight of 405.30 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111126844
Molecular FormulaC16H25FIN3
Molecular Weight405.30 g/mol
Exact Mass405.11
IUPAC Name1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CC1)NC(C)C.I
InChIInChI=1S/C16H24FN3.HI/c1-4-18-15(20-12(2)3)19-11-16(9-10-16)13-5-7-14(17)8-6-13;/h5-8,12H,4,9-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyMTFCTQZZHXBDBI-UHFFFAOYSA-N
XLogP3.44
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 53.44
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-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-propan-2-ylguanidine
CID 111126069
1-tert-butyl-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 110966779
1-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180013
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111869798
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111771965
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021902
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976134
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111124128
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111124129
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111665708
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine
CID 111125690
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111407022

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide (CID 111126844) is 1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide is CCN/C(=N\CC1(c2ccc(F)cc2)CC1)NC(C)C.I.
What is the InChIKey of 1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is MTFCTQZZHXBDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3.HI/c1-4-18-15(20-12(2)3)19-11-16(9-10-16)13-5-7-14(17)8-6-13;/h5-8,12H,4,9-11H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide?
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 405.30 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111126844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).