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

C22H38FN5O — CID 111248119

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C22H38FN5O/c1-17(2)28(18(3)4)11-10-25-22(24-5)26-16-21(27-12-14-29-15-13-27)19-6-8-20(23)9-7-19/h6-9,17-18,21H,10-16H2,1-5H3,(H2,24,25,26)
InChIKeyCVHBWHOJCDRELR-UHFFFAOYSA-N
MW407.58 g/mol
LogP2.48
Rot. Bonds9

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

1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (PubChem CID 111248119) has the molecular formula C22H38FN5O and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
PubChem CID111248119
Molecular FormulaC22H38FN5O
Molecular Weight407.58 g/mol
Exact Mass407.31
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C22H38FN5O/c1-17(2)28(18(3)4)11-10-25-22(24-5)26-16-21(27-12-14-29-15-13-27)19-6-8-20(23)9-7-19/h6-9,17-18,21H,10-16H2,1-5H3,(H2,24,25,26)
InChIKeyCVHBWHOJCDRELR-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978527
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111692596
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111691488
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111837871
1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311805
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128576
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111312520
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111713952
1-butan-2-yl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110945054
1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111312338
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111312334

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (CID 111248119) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is C/N=C(\NCCN(C(C)C)C(C)C)NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The InChIKey is CVHBWHOJCDRELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38FN5O/c1-17(2)28(18(3)4)11-10-25-22(24-5)26-16-21(27-12-14-29-15-13-27)19-6-8-20(23)9-7-19/h6-9,17-18,21H,10-16H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine has a molecular weight of 407.58 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111248119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).