ethyl N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylcarbamate

C19H21F3N4O2 — CID 91654845

IUPACethyl N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylcarbamate
SMILESCCOC(=O)N(C)/N=C/c1ccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)cc1
InChIInChI=1S/C19H21F3N4O2/c1-5-28-18(27)26(4)23-12-13-6-8-14(9-7-13)16-10-15(19(20,21)22)11-17(24-16)25(2)3/h6-12H,5H2,1-4H3/b23-12+
InChIKeySTSVTPQAZVWIEF-FSJBWODESA-N
MW394.40 g/mol
LogP4.26
Rot. Bonds5

About ethyl N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylcarbamate

ethyl N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylcarbamate (PubChem CID 91654845) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is ethyl N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylcarbamate
PubChem CID91654845
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Nameethyl N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylcarbamate
SMILESCCOC(=O)N(C)/N=C/c1ccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)cc1
InChIInChI=1S/C19H21F3N4O2/c1-5-28-18(27)26(4)23-12-13-6-8-14(9-7-13)16-10-15(19(20,21)22)11-17(24-16)25(2)3/h6-12H,5H2,1-4H3/b23-12+
InChIKeySTSVTPQAZVWIEF-FSJBWODESA-N
XLogP4.26
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 ethyl N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylcarbamate?
The IUPAC name of ethyl N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylcarbamate (CID 91654845) is ethyl N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylcarbamate?
The canonical SMILES for ethyl N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylcarbamate is CCOC(=O)N(C)/N=C/c1ccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)cc1.
What is the InChIKey of ethyl N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylcarbamate?
The InChIKey is STSVTPQAZVWIEF-FSJBWODESA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-5-28-18(27)26(4)23-12-13-6-8-14(9-7-13)16-10-15(19(20,21)22)11-17(24-16)25(2)3/h6-12H,5H2,1-4H3/b23-12+.
What are the key properties of ethyl N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylcarbamate?
ethyl N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylcarbamate has a molecular weight of 394.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylcarbamate is sourced from PubChem (CID 91654845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).