1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C22H33FN6 — CID 111319060

IUPAC1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C22H33FN6/c1-5-24-22(27-19-8-11-28(12-9-19)16(2)3)26-15-18-6-7-21(20(23)14-18)29-13-10-25-17(29)4/h6-7,10,13-14,16,19H,5,8-9,11-12,15H2,1-4H3,(H2,24,26,27)
InChIKeyQCOBJNFCVVGJTP-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.25
Rot. Bonds6

About 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111319060) has the molecular formula C22H33FN6 and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111319060
Molecular FormulaC22H33FN6
Molecular Weight400.55 g/mol
Exact Mass400.28
IUPAC Name1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C22H33FN6/c1-5-24-22(27-19-8-11-28(12-9-19)16(2)3)26-15-18-6-7-21(20(23)14-18)29-13-10-25-17(29)4/h6-7,10,13-14,16,19H,5,8-9,11-12,15H2,1-4H3,(H2,24,26,27)
InChIKeyQCOBJNFCVVGJTP-UHFFFAOYSA-N
XLogP3.25
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.25
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-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine
CID 111000449
N-[2-[[N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927266
2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111833433
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318039
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111784320
1-(3-ethoxypropyl)-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine
CID 111224811
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368545
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586337
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine
CID 111182678
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110967740
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266772
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611020

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111319060) is 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is CCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is QCOBJNFCVVGJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN6/c1-5-24-22(27-19-8-11-28(12-9-19)16(2)3)26-15-18-6-7-21(20(23)14-18)29-13-10-25-17(29)4/h6-7,10,13-14,16,19H,5,8-9,11-12,15H2,1-4H3,(H2,24,26,27).
What are the key properties of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 400.55 g/mol, XLogP of 3.25, 6 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-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111319060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).