1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine

C15H22FN3O — CID 111875637

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine
SMILESC/N=C(\NCCC1CCCO1)NCc1cccc(F)c1
InChIInChI=1S/C15H22FN3O/c1-17-15(18-8-7-14-6-3-9-20-14)19-11-12-4-2-5-13(16)10-12/h2,4-5,10,14H,3,6-9,11H2,1H3,(H2,17,18,19)
InChIKeyWMDCLEOSVFDQOS-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.06
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine

1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine (PubChem CID 111875637) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine
PubChem CID111875637
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine
SMILESC/N=C(\NCCC1CCCO1)NCc1cccc(F)c1
InChIInChI=1S/C15H22FN3O/c1-17-15(18-8-7-14-6-3-9-20-14)19-11-12-4-2-5-13(16)10-12/h2,4-5,10,14H,3,6-9,11H2,1H3,(H2,17,18,19)
InChIKeyWMDCLEOSVFDQOS-UHFFFAOYSA-N
XLogP2.06
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.06
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-[(3-fluorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136641
1-[(3-chlorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137403
3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111139977
1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111869556
N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111876565
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111947135
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111877735
3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111138081
1-cyclopentyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 110992731
3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111947134
3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111128748

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine (CID 111875637) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine is C/N=C(\NCCC1CCCO1)NCc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine?
The InChIKey is WMDCLEOSVFDQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-17-15(18-8-7-14-6-3-9-20-14)19-11-12-4-2-5-13(16)10-12/h2,4-5,10,14H,3,6-9,11H2,1H3,(H2,17,18,19).
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine?
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine has a molecular weight of 279.36 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine is sourced from PubChem (CID 111875637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).