1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-fluorophenyl)ethyl]guanidine

C21H26FN5 — CID 172758880

IUPAC1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-fluorophenyl)ethyl]guanidine
SMILESCN(C)[C@H](C/N=C(\NC#N)NCCc1cccc(F)c1)Cc1ccccc1
InChIInChI=1S/C21H26FN5/c1-27(2)20(14-17-7-4-3-5-8-17)15-25-21(26-16-23)24-12-11-18-9-6-10-19(22)13-18/h3-10,13,20H,11-12,14-15H2,1-2H3,(H2,24,25,26)/t20-/m0/s1
InChIKeyLKFYODAEQGDPKV-FQEVSTJZSA-N
MW367.47 g/mol
LogP2.56
Rot. Bonds8

About 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-fluorophenyl)ethyl]guanidine

1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-fluorophenyl)ethyl]guanidine (PubChem CID 172758880) has the molecular formula C21H26FN5 and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-fluorophenyl)ethyl]guanidine
PubChem CID172758880
Molecular FormulaC21H26FN5
Molecular Weight367.47 g/mol
Exact Mass367.22
IUPAC Name1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-fluorophenyl)ethyl]guanidine
SMILESCN(C)[C@H](C/N=C(\NC#N)NCCc1cccc(F)c1)Cc1ccccc1
InChIInChI=1S/C21H26FN5/c1-27(2)20(14-17-7-4-3-5-8-17)15-25-21(26-16-23)24-12-11-18-9-6-10-19(22)13-18/h3-10,13,20H,11-12,14-15H2,1-2H3,(H2,24,25,26)/t20-/m0/s1
InChIKeyLKFYODAEQGDPKV-FQEVSTJZSA-N
XLogP2.56
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-fluorophenyl)ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tpi 1361-17
CID 11305934
(5S)-1-[2-(3-fluorophenyl)ethyl]-5-methyl-4,5-dihydroimidazol-2-amine
CID 135386625
(4R,5S)-N-[(3-fluorophenyl)methyl]-4,5-diphenylimidazolidin-2-imine
CID 135448190
(4S,5R)-4,5-bis(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]imidazolidin-2-imine
CID 135458217
(4S,5R)-N-[(3-fluorophenyl)methyl]-4,5-bis(3-methylphenyl)imidazolidin-2-imine
CID 135966074
[5-(2-Phenylethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]cyanamide
CID 663558
(5S)-5-benzyl-1-(cyclohexylmethyl)-N,N-dimethyl-4,5-dihydroimidazol-2-amine
CID 25102546
N-pentyl-1-(2-phenylethyl)-4,5-dihydroimidazol-2-amine
CID 44337515
2-benzyl-1-[6-[(N'-benzyl-N-ethylcarbamimidoyl)amino]hexyl]-3-ethylguanidine;hydroiodide
CID 44531634
(5S)-5-[4-[2-imino-3-(2-phenylethyl)imidazolidin-1-yl]butyl]-4,5-dihydro-1H-imidazol-2-amine
CID 145961489
2-Benzhydryliminoimidazolidine
CID 12503392
(2,2-Diphenyl-ethyl)-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)-amine
CID 19820445

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-fluorophenyl)ethyl]guanidine?
The IUPAC name of 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-fluorophenyl)ethyl]guanidine (CID 172758880) is 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-fluorophenyl)ethyl]guanidine is CN(C)[C@H](C/N=C(\NC#N)NCCc1cccc(F)c1)Cc1ccccc1.
What is the InChIKey of 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-fluorophenyl)ethyl]guanidine?
The InChIKey is LKFYODAEQGDPKV-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26FN5/c1-27(2)20(14-17-7-4-3-5-8-17)15-25-21(26-16-23)24-12-11-18-9-6-10-19(22)13-18/h3-10,13,20H,11-12,14-15H2,1-2H3,(H2,24,25,26)/t20-/m0/s1.
What are the key properties of 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-fluorophenyl)ethyl]guanidine?
1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-fluorophenyl)ethyl]guanidine has a molecular weight of 367.47 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 172758880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).