1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine

C24H29F3N4O — CID 111815096

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
SMILESCN1CCCC(C/N=C(\N)NC2CCOc3ccccc32)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H29F3N4O/c1-31-13-4-5-17(22(31)16-8-10-18(11-9-16)24(25,26)27)15-29-23(28)30-20-12-14-32-21-7-3-2-6-19(20)21/h2-3,6-11,17,20,22H,4-5,12-15H2,1H3,(H3,28,29,30)
InChIKeyLWSVIXWZYVPUSD-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.52
Rot. Bonds4

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine (PubChem CID 111815096) has the molecular formula C24H29F3N4O and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
PubChem CID111815096
Molecular FormulaC24H29F3N4O
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
SMILESCN1CCCC(C/N=C(\N)NC2CCOc3ccccc32)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H29F3N4O/c1-31-13-4-5-17(22(31)16-8-10-18(11-9-16)24(25,26)27)15-29-23(28)30-20-12-14-32-21-7-3-2-6-19(20)21/h2-3,6-11,17,20,22H,4-5,12-15H2,1H3,(H3,28,29,30)
InChIKeyLWSVIXWZYVPUSD-UHFFFAOYSA-N
XLogP4.52
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine (CID 111815096) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine is CN1CCCC(C/N=C(\N)NC2CCOc3ccccc32)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine?
The InChIKey is LWSVIXWZYVPUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O/c1-31-13-4-5-17(22(31)16-8-10-18(11-9-16)24(25,26)27)15-29-23(28)30-20-12-14-32-21-7-3-2-6-19(20)21/h2-3,6-11,17,20,22H,4-5,12-15H2,1H3,(H3,28,29,30).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine has a molecular weight of 446.52 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111815096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).