2-[[(Z)-[(methylideneamino)-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide

C26H32F3N5O — CID 155353282

IUPAC2-[[(Z)-[(methylideneamino)-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(/N)N1CCCC1CO/N=C(\N=C)c1ccc(CCc2ccc(CCC)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H32F3N5O/c1-3-5-18-7-9-19(10-8-18)11-12-20-13-14-21(16-23(20)26(27,28)29)24(32-2)33-35-17-22-6-4-15-34(22)25(30)31/h7-10,13-14,16,22H,2-6,11-12,15,17H2,1H3,(H3,30,31)/b33-24-
InChIKeyFMJIPWZJNNOHLW-GIBOGKFOSA-N
MW487.57 g/mol
LogP5.18
Rot. Bonds9

About 2-[[(Z)-[(methylideneamino)-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide

2-[[(Z)-[(methylideneamino)-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide (PubChem CID 155353282) has the molecular formula C26H32F3N5O and a molecular weight of 487.57 g/mol. Its IUPAC name is 2-[[(Z)-[(methylideneamino)-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name2-[[(Z)-[(methylideneamino)-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide
PubChem CID155353282
Molecular FormulaC26H32F3N5O
Molecular Weight487.57 g/mol
Exact Mass487.26
IUPAC Name2-[[(Z)-[(methylideneamino)-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(/N)N1CCCC1CO/N=C(\N=C)c1ccc(CCc2ccc(CCC)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H32F3N5O/c1-3-5-18-7-9-19(10-8-18)11-12-20-13-14-21(16-23(20)26(27,28)29)24(32-2)33-35-17-22-6-4-15-34(22)25(30)31/h7-10,13-14,16,22H,2-6,11-12,15,17H2,1H3,(H3,30,31)/b33-24-
InChIKeyFMJIPWZJNNOHLW-GIBOGKFOSA-N
XLogP5.18
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.18
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-[(methylideneamino)-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 2-[[(Z)-[(methylideneamino)-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide (CID 155353282) is 2-[[(Z)-[(methylideneamino)-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 2-[[(Z)-[(methylideneamino)-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 2-[[(Z)-[(methylideneamino)-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide is [H]/N=C(/N)N1CCCC1CO/N=C(\N=C)c1ccc(CCc2ccc(CCC)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[(Z)-[(methylideneamino)-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide?
The InChIKey is FMJIPWZJNNOHLW-GIBOGKFOSA-N. The full InChI is InChI=1S/C26H32F3N5O/c1-3-5-18-7-9-19(10-8-18)11-12-20-13-14-21(16-23(20)26(27,28)29)24(32-2)33-35-17-22-6-4-15-34(22)25(30)31/h7-10,13-14,16,22H,2-6,11-12,15,17H2,1H3,(H3,30,31)/b33-24-.
What are the key properties of 2-[[(Z)-[(methylideneamino)-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide?
2-[[(Z)-[(methylideneamino)-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide has a molecular weight of 487.57 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-[(methylideneamino)-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 155353282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).