1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

C23H29FN4O3 — CID 111380620

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCC(c1cccc(F)c1)N1CCOCC1
InChIInChI=1S/C23H29FN4O3/c1-25-23(26-8-7-17-5-6-21-22(13-17)31-16-30-21)27-15-20(28-9-11-29-12-10-28)18-3-2-4-19(24)14-18/h2-6,13-14,20H,7-12,15-16H2,1H3,(H2,25,26,27)
InChIKeyTVMFRANFQJZZQP-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.34
Rot. Bonds7

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (PubChem CID 111380620) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
PubChem CID111380620
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCC(c1cccc(F)c1)N1CCOCC1
InChIInChI=1S/C23H29FN4O3/c1-25-23(26-8-7-17-5-6-21-22(13-17)31-16-30-21)27-15-20(28-9-11-29-12-10-28)18-3-2-4-19(24)14-18/h2-6,13-14,20H,7-12,15-16H2,1H3,(H2,25,26,27)
InChIKeyTVMFRANFQJZZQP-UHFFFAOYSA-N
XLogP2.34
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111380324
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111230443
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111381037
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine
CID 111129059
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111691488
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111396549
1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111869687
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111292025
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111562821
1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110943878
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898847
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111876879

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (CID 111380620) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is C/N=C(/NCCc1ccc2c(c1)OCO2)NCC(c1cccc(F)c1)N1CCOCC1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The InChIKey is TVMFRANFQJZZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-25-23(26-8-7-17-5-6-21-22(13-17)31-16-30-21)27-15-20(28-9-11-29-12-10-28)18-3-2-4-19(24)14-18/h2-6,13-14,20H,7-12,15-16H2,1H3,(H2,25,26,27).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine has a molecular weight of 428.51 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111380620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).