1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

C23H28FN5 — CID 111768239

IUPAC1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCc1ccc(C#N)cc1F
InChIInChI=1S/C23H28FN5/c1-2-26-23(28-16-21-10-9-20(14-25)13-22(21)24)27-15-18-5-7-19(8-6-18)17-29-11-3-4-12-29/h5-10,13H,2-4,11-12,15-17H2,1H3,(H2,26,27,28)
InChIKeyHEKGACUKXSFLOO-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.55
Rot. Bonds7

About 1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111768239) has the molecular formula C23H28FN5 and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111768239
Molecular FormulaC23H28FN5
Molecular Weight393.51 g/mol
Exact Mass393.23
IUPAC Name1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCc1ccc(C#N)cc1F
InChIInChI=1S/C23H28FN5/c1-2-26-23(28-16-21-10-9-20(14-25)13-22(21)24)27-15-18-5-7-19(8-6-18)17-29-11-3-4-12-29/h5-10,13H,2-4,11-12,15-17H2,1H3,(H2,26,27,28)
InChIKeyHEKGACUKXSFLOO-UHFFFAOYSA-N
XLogP3.55
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111768236
1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111769159
2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 111105218
1-[(2-chlorophenyl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine
CID 111175003
1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393651
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111902198
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
1-ethyl-3-(2-methylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111180673
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
1-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111125758
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111767263
2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine
CID 111758832

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111768239) is 1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCc1ccc(C#N)cc1F.
What is the InChIKey of 1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is HEKGACUKXSFLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5/c1-2-26-23(28-16-21-10-9-20(14-25)13-22(21)24)27-15-18-5-7-19(8-6-18)17-29-11-3-4-12-29/h5-10,13H,2-4,11-12,15-17H2,1H3,(H2,26,27,28).
What are the key properties of 1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 393.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111768239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).