1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

C21H31F3N4 — CID 111754931

IUPAC1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H31F3N4/c1-5-28(6-2)15-9-10-17(3)27-20(25-4)26-14-8-12-18-11-7-13-19(16-18)21(22,23)24/h7,11,13,16-17H,5-6,9-10,14-15H2,1-4H3,(H2,25,26,27)
InChIKeyIHBCDCKWYTTYMK-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.73
Rot. Bonds8

About 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (PubChem CID 111754931) has the molecular formula C21H31F3N4 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
PubChem CID111754931
Molecular FormulaC21H31F3N4
Molecular Weight396.50 g/mol
Exact Mass396.25
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H31F3N4/c1-5-28(6-2)15-9-10-17(3)27-20(25-4)26-14-8-12-18-11-7-13-19(16-18)21(22,23)24/h7,11,13,16-17H,5-6,9-10,14-15H2,1-4H3,(H2,25,26,27)
InChIKeyIHBCDCKWYTTYMK-UHFFFAOYSA-N
XLogP3.73
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111545650
2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111548151
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111987751
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111000219
2-methyl-1-(2-methylcyclopropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111867119
1-[2-(3-chlorophenyl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999501
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111990519
2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111800368
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 110999013
1-[5-(diethylamino)pentan-2-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110999062
1-ethyl-2-(3-methoxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 136926175
N-[5-(diethylamino)pentan-2-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 46082931

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (CID 111754931) is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is CCN(CC)CCCC(C)N/C(=N\C)NCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The InChIKey is IHBCDCKWYTTYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4/c1-5-28(6-2)15-9-10-17(3)27-20(25-4)26-14-8-12-18-11-7-13-19(16-18)21(22,23)24/h7,11,13,16-17H,5-6,9-10,14-15H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine has a molecular weight of 396.50 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 111754931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).