1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

C23H40FN5O — CID 111691488

IUPAC1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCC(c1cccc(F)c1)N1CCOCC1
InChIInChI=1S/C23H40FN5O/c1-18(2)29(19(3)4)11-7-10-26-23(25-5)27-17-22(28-12-14-30-15-13-28)20-8-6-9-21(24)16-20/h6,8-9,16,18-19,22H,7,10-15,17H2,1-5H3,(H2,25,26,27)
InChIKeyOFVMFTISDWKUOO-UHFFFAOYSA-N
MW421.61 g/mol
LogP2.87
Rot. Bonds10

About 1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (PubChem CID 111691488) has the molecular formula C23H40FN5O and a molecular weight of 421.61 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
PubChem CID111691488
Molecular FormulaC23H40FN5O
Molecular Weight421.61 g/mol
Exact Mass421.32
IUPAC Name1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCC(c1cccc(F)c1)N1CCOCC1
InChIInChI=1S/C23H40FN5O/c1-18(2)29(19(3)4)11-7-10-26-23(25-5)27-17-22(28-12-14-30-15-13-28)20-8-6-9-21(24)16-20/h6,8-9,16,18-19,22H,7,10-15,17H2,1-5H3,(H2,25,26,27)
InChIKeyOFVMFTISDWKUOO-UHFFFAOYSA-N
XLogP2.87
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 52.87
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-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111692596
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine
CID 111129059
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111248119
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111230443
1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110943878
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111380620
1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111869687
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898847
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111312520
1-cyclopentyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 110990466
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111876879
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111877173

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (CID 111691488) is 1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is C/N=C(\NCCCN(C(C)C)C(C)C)NCC(c1cccc(F)c1)N1CCOCC1.
What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The InChIKey is OFVMFTISDWKUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40FN5O/c1-18(2)29(19(3)4)11-7-10-26-23(25-5)27-17-22(28-12-14-30-15-13-28)20-8-6-9-21(24)16-20/h6,8-9,16,18-19,22H,7,10-15,17H2,1-5H3,(H2,25,26,27).
What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine has a molecular weight of 421.61 g/mol, XLogP of 2.87, 10 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-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111691488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).