N'-[4-(1-cyclopentyl-2,2,2-trifluoro-1-hydroxyethyl)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide

C19H27F3N2O2 — CID 129274658

IUPACN'-[4-(1-cyclopentyl-2,2,2-trifluoro-1-hydroxyethyl)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(OC)c(C(O)(C2CCCC2)C(F)(F)F)cc1C
InChIInChI=1S/C19H27F3N2O2/c1-5-24(3)12-23-16-11-17(26-4)15(10-13(16)2)18(25,19(20,21)22)14-8-6-7-9-14/h10-12,14,25H,5-9H2,1-4H3/b23-12+
InChIKeyODUHLYQPUTXNQD-FSJBWODESA-N
MW372.43 g/mol
LogP4.56
Rot. Bonds6

About N'-[4-(1-cyclopentyl-2,2,2-trifluoro-1-hydroxyethyl)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-(1-cyclopentyl-2,2,2-trifluoro-1-hydroxyethyl)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 129274658) has the molecular formula C19H27F3N2O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is N'-[4-(1-cyclopentyl-2,2,2-trifluoro-1-hydroxyethyl)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-(1-cyclopentyl-2,2,2-trifluoro-1-hydroxyethyl)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID129274658
Molecular FormulaC19H27F3N2O2
Molecular Weight372.43 g/mol
Exact Mass372.20
IUPAC NameN'-[4-(1-cyclopentyl-2,2,2-trifluoro-1-hydroxyethyl)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(OC)c(C(O)(C2CCCC2)C(F)(F)F)cc1C
InChIInChI=1S/C19H27F3N2O2/c1-5-24(3)12-23-16-11-17(26-4)15(10-13(16)2)18(25,19(20,21)22)14-8-6-7-9-14/h10-12,14,25H,5-9H2,1-4H3/b23-12+
InChIKeyODUHLYQPUTXNQD-FSJBWODESA-N
XLogP4.56
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
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 N'-[4-(1-cyclopentyl-2,2,2-trifluoro-1-hydroxyethyl)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-(1-cyclopentyl-2,2,2-trifluoro-1-hydroxyethyl)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 129274658) is N'-[4-(1-cyclopentyl-2,2,2-trifluoro-1-hydroxyethyl)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-(1-cyclopentyl-2,2,2-trifluoro-1-hydroxyethyl)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-(1-cyclopentyl-2,2,2-trifluoro-1-hydroxyethyl)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(OC)c(C(O)(C2CCCC2)C(F)(F)F)cc1C.
What is the InChIKey of N'-[4-(1-cyclopentyl-2,2,2-trifluoro-1-hydroxyethyl)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is ODUHLYQPUTXNQD-FSJBWODESA-N. The full InChI is InChI=1S/C19H27F3N2O2/c1-5-24(3)12-23-16-11-17(26-4)15(10-13(16)2)18(25,19(20,21)22)14-8-6-7-9-14/h10-12,14,25H,5-9H2,1-4H3/b23-12+.
What are the key properties of N'-[4-(1-cyclopentyl-2,2,2-trifluoro-1-hydroxyethyl)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-(1-cyclopentyl-2,2,2-trifluoro-1-hydroxyethyl)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 372.43 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1-cyclopentyl-2,2,2-trifluoro-1-hydroxyethyl)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 129274658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).