3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine

C19H29FN4O — CID 109497178

IUPAC3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCc1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C19H29FN4O/c1-4-5-6-9-23(3)19(21-2)22-15-16-7-8-18(17(20)14-16)24-10-12-25-13-11-24/h4,7-8,14H,1,5-6,9-13,15H2,2-3H3,(H,21,22)
InChIKeyIXIGGDHZTHOHOU-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.64
Rot. Bonds7

About 3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine

3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine (PubChem CID 109497178) has the molecular formula C19H29FN4O and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
PubChem CID109497178
Molecular FormulaC19H29FN4O
Molecular Weight348.47 g/mol
Exact Mass348.23
IUPAC Name3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCc1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C19H29FN4O/c1-4-5-6-9-23(3)19(21-2)22-15-16-7-8-18(17(20)14-16)24-10-12-25-13-11-24/h4,7-8,14H,1,5-6,9-13,15H2,2-3H3,(H,21,22)
InChIKeyIXIGGDHZTHOHOU-UHFFFAOYSA-N
XLogP2.64
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-3-[(2-morpholin-4-ylphenyl)methyl]-1-pent-4-enylguanidine
CID 109499360
3-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496333
3-[(4-fluoro-3-methylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498652
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232301
1,2-dimethyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-1-pent-4-enylguanidine
CID 109498766
1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109499481
1,2-dimethyl-1-pent-4-enyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 109497734
1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
CID 111692714
3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498230
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530
1,2-dimethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496597
3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496564

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The IUPAC name of 3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine (CID 109497178) is 3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NCc1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of 3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The InChIKey is IXIGGDHZTHOHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O/c1-4-5-6-9-23(3)19(21-2)22-15-16-7-8-18(17(20)14-16)24-10-12-25-13-11-24/h4,7-8,14H,1,5-6,9-13,15H2,2-3H3,(H,21,22).
What are the key properties of 3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine has a molecular weight of 348.47 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109497178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).