(4Z)-4-butylidene-N-[2-(2-hydroxyethylamino)ethyl]-2-(trifluoromethyl)oxepane-2-carboxamide

C16H27F3N2O3 — CID 16725192

IUPAC(4Z)-4-butylidene-N-[2-(2-hydroxyethylamino)ethyl]-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCCC/C=C1/CCCOC(C(=O)NCCNCCO)(C(F)(F)F)C1
InChIInChI=1S/C16H27F3N2O3/c1-2-3-5-13-6-4-11-24-15(12-13,16(17,18)19)14(23)21-8-7-20-9-10-22/h5,20,22H,2-4,6-12H2,1H3,(H,21,23)/b13-5-
InChIKeyHENIUKOAROMIHK-ACAGNQJTSA-N
MW352.40 g/mol
LogP1.91
Rot. Bonds8

About (4Z)-4-butylidene-N-[2-(2-hydroxyethylamino)ethyl]-2-(trifluoromethyl)oxepane-2-carboxamide

(4Z)-4-butylidene-N-[2-(2-hydroxyethylamino)ethyl]-2-(trifluoromethyl)oxepane-2-carboxamide (PubChem CID 16725192) has the molecular formula C16H27F3N2O3 and a molecular weight of 352.40 g/mol. Its IUPAC name is (4Z)-4-butylidene-N-[2-(2-hydroxyethylamino)ethyl]-2-(trifluoromethyl)oxepane-2-carboxamide.

Molecular Properties

Compound Name(4Z)-4-butylidene-N-[2-(2-hydroxyethylamino)ethyl]-2-(trifluoromethyl)oxepane-2-carboxamide
PubChem CID16725192
Molecular FormulaC16H27F3N2O3
Molecular Weight352.40 g/mol
Exact Mass352.20
IUPAC Name(4Z)-4-butylidene-N-[2-(2-hydroxyethylamino)ethyl]-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCCC/C=C1/CCCOC(C(=O)NCCNCCO)(C(F)(F)F)C1
InChIInChI=1S/C16H27F3N2O3/c1-2-3-5-13-6-4-11-24-15(12-13,16(17,18)19)14(23)21-8-7-20-9-10-22/h5,20,22H,2-4,6-12H2,1H3,(H,21,23)/b13-5-
InChIKeyHENIUKOAROMIHK-ACAGNQJTSA-N
XLogP1.91
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-butylidene-N-[2-(2-hydroxyethylamino)ethyl]-2-(trifluoromethyl)oxepane-2-carboxamide?
The IUPAC name of (4Z)-4-butylidene-N-[2-(2-hydroxyethylamino)ethyl]-2-(trifluoromethyl)oxepane-2-carboxamide (CID 16725192) is (4Z)-4-butylidene-N-[2-(2-hydroxyethylamino)ethyl]-2-(trifluoromethyl)oxepane-2-carboxamide.
What is the SMILES notation for (4Z)-4-butylidene-N-[2-(2-hydroxyethylamino)ethyl]-2-(trifluoromethyl)oxepane-2-carboxamide?
The canonical SMILES for (4Z)-4-butylidene-N-[2-(2-hydroxyethylamino)ethyl]-2-(trifluoromethyl)oxepane-2-carboxamide is CCC/C=C1/CCCOC(C(=O)NCCNCCO)(C(F)(F)F)C1.
What is the InChIKey of (4Z)-4-butylidene-N-[2-(2-hydroxyethylamino)ethyl]-2-(trifluoromethyl)oxepane-2-carboxamide?
The InChIKey is HENIUKOAROMIHK-ACAGNQJTSA-N. The full InChI is InChI=1S/C16H27F3N2O3/c1-2-3-5-13-6-4-11-24-15(12-13,16(17,18)19)14(23)21-8-7-20-9-10-22/h5,20,22H,2-4,6-12H2,1H3,(H,21,23)/b13-5-.
What are the key properties of (4Z)-4-butylidene-N-[2-(2-hydroxyethylamino)ethyl]-2-(trifluoromethyl)oxepane-2-carboxamide?
(4Z)-4-butylidene-N-[2-(2-hydroxyethylamino)ethyl]-2-(trifluoromethyl)oxepane-2-carboxamide has a molecular weight of 352.40 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-butylidene-N-[2-(2-hydroxyethylamino)ethyl]-2-(trifluoromethyl)oxepane-2-carboxamide is sourced from PubChem (CID 16725192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).