1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C19H29F3N4 — CID 111299549

IUPAC1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCC1CCN(C)CC1)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H29F3N4/c1-23-18(24-11-8-15-9-12-25(2)13-10-15)26(3)14-16-4-6-17(7-5-16)19(20,21)22/h4-7,15H,8-14H2,1-3H3,(H,23,24)
InChIKeyRZTLTYHVZZOBOV-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.44
Rot. Bonds5

About 1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine

1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111299549) has the molecular formula C19H29F3N4 and a molecular weight of 370.46 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111299549
Molecular FormulaC19H29F3N4
Molecular Weight370.46 g/mol
Exact Mass370.23
IUPAC Name1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCC1CCN(C)CC1)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H29F3N4/c1-23-18(24-11-8-15-9-12-25(2)13-10-15)26(3)14-16-4-6-17(7-5-16)19(20,21)22/h4-7,15H,8-14H2,1-3H3,(H,23,24)
InChIKeyRZTLTYHVZZOBOV-UHFFFAOYSA-N
XLogP3.44
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299845
1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299583
3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299723
3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299651
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111281061
1,2-dimethyl-3-(2-pyrazol-1-ylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299774
1,2-dimethyl-3-(oxolan-3-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 86777647
1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299561
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299910
N,1-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 2173507
3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111299639
3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299873

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111299549) is 1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(\NCCC1CCN(C)CC1)N(C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is RZTLTYHVZZOBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4/c1-23-18(24-11-8-15-9-12-25(2)13-10-15)26(3)14-16-4-6-17(7-5-16)19(20,21)22/h4-7,15H,8-14H2,1-3H3,(H,23,24).
What are the key properties of 1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 370.46 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111299549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).