1-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine

C22H31FN4O2 — CID 111285345

IUPAC1-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine
SMILESCN(Cc1cccc(F)c1)/C(=N/CCCN1CCOCC1)NCCc1ccco1
InChIInChI=1S/C22H31FN4O2/c1-26(18-19-5-2-6-20(23)17-19)22(25-10-8-21-7-3-14-29-21)24-9-4-11-27-12-15-28-16-13-27/h2-3,5-7,14,17H,4,8-13,15-16,18H2,1H3,(H,24,25)
InChIKeyYIUGPQDYVAWZEM-UHFFFAOYSA-N
MW402.51 g/mol
LogP2.76
Rot. Bonds9

About 1-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine

1-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111285345) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine
PubChem CID111285345
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine
SMILESCN(Cc1cccc(F)c1)/C(=N/CCCN1CCOCC1)NCCc1ccco1
InChIInChI=1S/C22H31FN4O2/c1-26(18-19-5-2-6-20(23)17-19)22(25-10-8-21-7-3-14-29-21)24-9-4-11-27-12-15-28-16-13-27/h2-3,5-7,14,17H,4,8-13,15-16,18H2,1H3,(H,24,25)
InChIKeyYIUGPQDYVAWZEM-UHFFFAOYSA-N
XLogP2.76
TPSA53.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.76
H-Bond Donors ≤ 51
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-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111355227
1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 111159409
1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111159408
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111285864
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111286184
1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111323690
1-[2-(furan-2-yl)ethyl]-3-(2-methylcyclopropyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111356262
1-benzyl-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine
CID 110950702
1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-propylguanidine
CID 111226057
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111515462
1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 110059806
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide
CID 111167781

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine (CID 111285345) is 1-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine is CN(Cc1cccc(F)c1)/C(=N/CCCN1CCOCC1)NCCc1ccco1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is YIUGPQDYVAWZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2/c1-26(18-19-5-2-6-20(23)17-19)22(25-10-8-21-7-3-14-29-21)24-9-4-11-27-12-15-28-16-13-27/h2-3,5-7,14,17H,4,8-13,15-16,18H2,1H3,(H,24,25).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine?
1-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 402.51 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111285345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).