2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine

C16H25FN4O — CID 111037730

IUPAC2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
SMILESCc1ccc(C/N=C(\N)NCCCN2CCOCC2)cc1F
InChIInChI=1S/C16H25FN4O/c1-13-3-4-14(11-15(13)17)12-20-16(18)19-5-2-6-21-7-9-22-10-8-21/h3-4,11H,2,5-10,12H2,1H3,(H3,18,19,20)
InChIKeyCVJLCCFYSPAUCT-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.26
Rot. Bonds6

About 2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine

2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111037730) has the molecular formula C16H25FN4O and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
PubChem CID111037730
Molecular FormulaC16H25FN4O
Molecular Weight308.40 g/mol
Exact Mass308.20
IUPAC Name2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
SMILESCc1ccc(C/N=C(\N)NCCCN2CCOCC2)cc1F
InChIInChI=1S/C16H25FN4O/c1-13-3-4-14(11-15(13)17)12-20-16(18)19-5-2-6-21-7-9-22-10-8-21/h3-4,11H,2,5-10,12H2,1H3,(H3,18,19,20)
InChIKeyCVJLCCFYSPAUCT-UHFFFAOYSA-N
XLogP1.26
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111068313
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111095727
2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111033514
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111051758
1-butyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111037700
1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111040863
2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine
CID 111037720
2-[(5-methylthiophen-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111046021
1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111039001
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111816249
2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111096741
4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070801

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine (CID 111037730) is 2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine is Cc1ccc(C/N=C(\N)NCCCN2CCOCC2)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is CVJLCCFYSPAUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O/c1-13-3-4-14(11-15(13)17)12-20-16(18)19-5-2-6-21-7-9-22-10-8-21/h3-4,11H,2,5-10,12H2,1H3,(H3,18,19,20).
What are the key properties of 2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine?
2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 308.40 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111037730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).