1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine

C19H33FN4 — CID 111229089

IUPAC1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCCCCCCN(C)C)NCCc1ccc(F)cc1
InChIInChI=1S/C19H33FN4/c1-21-19(22-14-7-5-4-6-8-16-24(2)3)23-15-13-17-9-11-18(20)12-10-17/h9-12H,4-8,13-16H2,1-3H3,(H2,21,22,23)
InChIKeyPBAZNHNOANZTCF-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.05
Rot. Bonds11

About 1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine

1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111229089) has the molecular formula C19H33FN4 and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111229089
Molecular FormulaC19H33FN4
Molecular Weight336.50 g/mol
Exact Mass336.27
IUPAC Name1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCCCCCCN(C)C)NCCc1ccc(F)cc1
InChIInChI=1S/C19H33FN4/c1-21-19(22-14-7-5-4-6-8-16-24(2)3)23-15-13-17-9-11-18(20)12-10-17/h9-12H,4-8,13-16H2,1-3H3,(H2,21,22,23)
InChIKeyPBAZNHNOANZTCF-UHFFFAOYSA-N
XLogP3.05
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111128237
1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614275
1-[3-(dimethylamino)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135588
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229086
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230733
1-[7-(dimethylamino)heptyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111877444
1-[3-(dimethylamino)propyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111888705
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111228743
1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111228804
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111229104
1-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230265

Frequently Asked Questions

What is the IUPAC name of 1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine (CID 111229089) is 1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine is C/N=C(\NCCCCCCCN(C)C)NCCc1ccc(F)cc1.
What is the InChIKey of 1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is PBAZNHNOANZTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33FN4/c1-21-19(22-14-7-5-4-6-8-16-24(2)3)23-15-13-17-9-11-18(20)12-10-17/h9-12H,4-8,13-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 336.50 g/mol, XLogP of 3.05, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111229089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).