N'-[4-[[3-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C25H31F3N2 — CID 68585974

IUPACN'-[4-[[3-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2ccc(C(F)(F)F)c(C3CCCC3)c2)cc1C
InChIInChI=1S/C25H31F3N2/c1-5-30(4)16-29-24-13-17(2)21(12-18(24)3)14-19-10-11-23(25(26,27)28)22(15-19)20-8-6-7-9-20/h10-13,15-16,20H,5-9,14H2,1-4H3/b29-16+
InChIKeyNUIHWBYWQFYSER-MUFRIFMGSA-N
MW416.53 g/mol
LogP7.18
Rot. Bonds6

About N'-[4-[[3-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[[3-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 68585974) has the molecular formula C25H31F3N2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N'-[4-[[3-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[[3-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID68585974
Molecular FormulaC25H31F3N2
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC NameN'-[4-[[3-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2ccc(C(F)(F)F)c(C3CCCC3)c2)cc1C
InChIInChI=1S/C25H31F3N2/c1-5-30(4)16-29-24-13-17(2)21(12-18(24)3)14-19-10-11-23(25(26,27)28)22(15-19)20-8-6-7-9-20/h10-13,15-16,20H,5-9,14H2,1-4H3/b29-16+
InChIKeyNUIHWBYWQFYSER-MUFRIFMGSA-N
XLogP7.18
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N'-[4-[[3-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[[3-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 68585974) is N'-[4-[[3-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[[3-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[[3-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Cc2ccc(C(F)(F)F)c(C3CCCC3)c2)cc1C.
What is the InChIKey of N'-[4-[[3-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is NUIHWBYWQFYSER-MUFRIFMGSA-N. The full InChI is InChI=1S/C25H31F3N2/c1-5-30(4)16-29-24-13-17(2)21(12-18(24)3)14-19-10-11-23(25(26,27)28)22(15-19)20-8-6-7-9-20/h10-13,15-16,20H,5-9,14H2,1-4H3/b29-16+.
What are the key properties of N'-[4-[[3-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[[3-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 416.53 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[3-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 68585974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).