1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C16H26FIN4 — CID 111867853

IUPAC1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC(c1ccc(F)cc1)N(C)C.I
InChIInChI=1S/C16H25FN4.HI/c1-18-16(19-10-12-4-5-12)20-11-15(21(2)3)13-6-8-14(17)9-7-13;/h6-9,12,15H,4-5,10-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyAWHPTDQVYOSKIU-UHFFFAOYSA-N
MW420.31 g/mol
LogP2.62
Rot. Bonds6

About 1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111867853) has the molecular formula C16H26FIN4 and a molecular weight of 420.31 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111867853
Molecular FormulaC16H26FIN4
Molecular Weight420.31 g/mol
Exact Mass420.12
IUPAC Name1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC(c1ccc(F)cc1)N(C)C.I
InChIInChI=1S/C16H25FN4.HI/c1-18-16(19-10-12-4-5-12)20-11-15(21(2)3)13-6-8-14(17)9-7-13;/h6-9,12,15H,4-5,10-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyAWHPTDQVYOSKIU-UHFFFAOYSA-N
XLogP2.62
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 52.62
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(cyclopropylmethoxy)propyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111392835
1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111868191
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894724
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402244
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111248700
1-(cyclopropylmethyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311739
1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111869212
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360614
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619540
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017322
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110916523
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111865047

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111867853) is 1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC1CC1)NCC(c1ccc(F)cc1)N(C)C.I.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is AWHPTDQVYOSKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4.HI/c1-18-16(19-10-12-4-5-12)20-11-15(21(2)3)13-6-8-14(17)9-7-13;/h6-9,12,15H,4-5,10-11H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 420.31 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111867853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).