1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine

C22H38FN5O — CID 111692714

IUPAC1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCc1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C22H38FN5O/c1-17(2)28(18(3)4)10-6-9-25-22(24-5)26-16-19-7-8-21(20(23)15-19)27-11-13-29-14-12-27/h7-8,15,17-18H,6,9-14,16H2,1-5H3,(H2,24,25,26)
InChIKeyBYPJAXQTECSNQD-UHFFFAOYSA-N
MW407.58 g/mol
LogP2.84
Rot. Bonds9

About 1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine

1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine (PubChem CID 111692714) has the molecular formula C22H38FN5O and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
PubChem CID111692714
Molecular FormulaC22H38FN5O
Molecular Weight407.58 g/mol
Exact Mass407.31
IUPAC Name1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCc1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C22H38FN5O/c1-17(2)28(18(3)4)10-6-9-25-22(24-5)26-16-19-7-8-21(20(23)15-19)27-11-13-29-14-12-27/h7-8,15,17-18H,6,9-14,16H2,1-5H3,(H2,24,25,26)
InChIKeyBYPJAXQTECSNQD-UHFFFAOYSA-N
XLogP2.84
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232301
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472495
tert-butyl N-[3-[[N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887483
1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111196791
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387933
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362835
1-(2-ethoxyethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111896934
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195461
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645142
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
CID 111950505
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171648
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340640

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine (CID 111692714) is 1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine is C/N=C(\NCCCN(C(C)C)C(C)C)NCc1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine?
The InChIKey is BYPJAXQTECSNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38FN5O/c1-17(2)28(18(3)4)10-6-9-25-22(24-5)26-16-19-7-8-21(20(23)15-19)27-11-13-29-14-12-27/h7-8,15,17-18H,6,9-14,16H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine?
1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine has a molecular weight of 407.58 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111692714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).