1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

C23H38FN5O — CID 111371567

IUPAC1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)NCCCN1CCCCC1C
InChIInChI=1S/C23H38FN5O/c1-3-25-23(26-10-6-12-28-11-5-4-7-19(28)2)27-18-20-8-9-22(21(24)17-20)29-13-15-30-16-14-29/h8-9,17,19H,3-7,10-16,18H2,1-2H3,(H2,25,26,27)
InChIKeyDYUUPPOTCXMPDA-UHFFFAOYSA-N
MW419.59 g/mol
LogP2.98
Rot. Bonds8

About 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111371567) has the molecular formula C23H38FN5O and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111371567
Molecular FormulaC23H38FN5O
Molecular Weight419.59 g/mol
Exact Mass419.31
IUPAC Name1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)NCCCN1CCCCC1C
InChIInChI=1S/C23H38FN5O/c1-3-25-23(26-10-6-12-28-11-5-4-7-19(28)2)27-18-20-8-9-22(21(24)17-20)29-13-15-30-16-14-29/h8-9,17,19H,3-7,10-16,18H2,1-2H3,(H2,25,26,27)
InChIKeyDYUUPPOTCXMPDA-UHFFFAOYSA-N
XLogP2.98
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 52.98
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-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371367
1-(3-ethoxypropyl)-3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111224700
1-cyclopentyl-3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine
CID 110992219
N-[2-[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927881
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111231769
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979022
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178981
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370970
1-ethyl-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111965070
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371321
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351390
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371237

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (CID 111371567) is 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is CCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)NCCCN1CCCCC1C.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is DYUUPPOTCXMPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38FN5O/c1-3-25-23(26-10-6-12-28-11-5-4-7-19(28)2)27-18-20-8-9-22(21(24)17-20)29-13-15-30-16-14-29/h8-9,17,19H,3-7,10-16,18H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 419.59 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111371567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).