1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine

C18H29FN4 — CID 111362209

IUPAC1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccccc1F)NCCN(C(C)C)C1CC1
InChIInChI=1S/C18H29FN4/c1-14(2)23(16-8-9-16)13-12-22-18(20-3)21-11-10-15-6-4-5-7-17(15)19/h4-7,14,16H,8-13H2,1-3H3,(H2,20,21,22)
InChIKeyQHIVPVZVMFYAEY-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.41
Rot. Bonds8

About 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine

1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111362209) has the molecular formula C18H29FN4 and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111362209
Molecular FormulaC18H29FN4
Molecular Weight320.46 g/mol
Exact Mass320.24
IUPAC Name1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccccc1F)NCCN(C(C)C)C1CC1
InChIInChI=1S/C18H29FN4/c1-14(2)23(16-8-9-16)13-12-22-18(20-3)21-11-10-15-6-4-5-7-17(15)19/h4-7,14,16H,8-13H2,1-3H3,(H2,20,21,22)
InChIKeyQHIVPVZVMFYAEY-UHFFFAOYSA-N
XLogP2.41
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.41
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

1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111685023
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881739
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111845839
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[(4-chlorophenyl)methyl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111131612
1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361404
1-[2-(2-fluorophenyl)ethyl]-2,3-dimethylguanidine
CID 110914261
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002258
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111215284
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901048
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864399
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111362701

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine (CID 111362209) is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine is C/N=C(/NCCc1ccccc1F)NCCN(C(C)C)C1CC1.
What is the InChIKey of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is QHIVPVZVMFYAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4/c1-14(2)23(16-8-9-16)13-12-22-18(20-3)21-11-10-15-6-4-5-7-17(15)19/h4-7,14,16H,8-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 320.46 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111362209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).