2-methyl-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-propan-2-ylguanidine

C19H29F3N4 — CID 111791909

IUPAC2-methyl-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-propan-2-ylguanidine
SMILESC/N=C(/NCC1CCCN(C)C1c1ccc(C(F)(F)F)cc1)NC(C)C
InChIInChI=1S/C19H29F3N4/c1-13(2)25-18(23-3)24-12-15-6-5-11-26(4)17(15)14-7-9-16(10-8-14)19(20,21)22/h7-10,13,15,17H,5-6,11-12H2,1-4H3,(H2,23,24,25)
InChIKeySNIRKRWKGAPRGC-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.66
Rot. Bonds4

About 2-methyl-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-propan-2-ylguanidine

2-methyl-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-propan-2-ylguanidine (PubChem CID 111791909) has the molecular formula C19H29F3N4 and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-methyl-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name2-methyl-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-propan-2-ylguanidine
PubChem CID111791909
Molecular FormulaC19H29F3N4
Molecular Weight370.46 g/mol
Exact Mass370.23
IUPAC Name2-methyl-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-propan-2-ylguanidine
SMILESC/N=C(/NCC1CCCN(C)C1c1ccc(C(F)(F)F)cc1)NC(C)C
InChIInChI=1S/C19H29F3N4/c1-13(2)25-18(23-3)24-12-15-6-5-11-26(4)17(15)14-7-9-16(10-8-14)19(20,21)22/h7-10,13,15,17H,5-6,11-12H2,1-4H3,(H2,23,24,25)
InChIKeySNIRKRWKGAPRGC-UHFFFAOYSA-N
XLogP3.66
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.66
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'}

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Related Compounds

1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111772053
[(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine
CID 98208232
1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111794280
N-[1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methylamino]-1-oxopropan-2-yl]cyclobutanecarboxamide
CID 86968774
2-(cyclobutylmethyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
CID 111815130
2-(methylamino)-N-[[(2R,3S)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 124890649
2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
CID 111815116
2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111815115
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420780
N-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-1H-indazole-3-carboxamide
CID 86968775
[(2R,3S)-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanamine
CID 95240602
1-ethyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471495

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-propan-2-ylguanidine?
The IUPAC name of 2-methyl-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-propan-2-ylguanidine (CID 111791909) is 2-methyl-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 2-methyl-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-propan-2-ylguanidine?
The canonical SMILES for 2-methyl-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-propan-2-ylguanidine is C/N=C(/NCC1CCCN(C)C1c1ccc(C(F)(F)F)cc1)NC(C)C.
What is the InChIKey of 2-methyl-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-propan-2-ylguanidine?
The InChIKey is SNIRKRWKGAPRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4/c1-13(2)25-18(23-3)24-12-15-6-5-11-26(4)17(15)14-7-9-16(10-8-14)19(20,21)22/h7-10,13,15,17H,5-6,11-12H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-propan-2-ylguanidine?
2-methyl-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-propan-2-ylguanidine has a molecular weight of 370.46 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 111791909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).