2-chloro-N-[(E)-3-cyclopropylprop-2-enyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)acetamide

C18H22ClNO3 — CID 166423815

IUPAC2-chloro-N-[(E)-3-cyclopropylprop-2-enyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)acetamide
SMILESO=C(CCl)N(C/C=C/C1CC1)Cc1cccc2c1OCCCO2
InChIInChI=1S/C18H22ClNO3/c19-12-17(21)20(9-2-4-14-7-8-14)13-15-5-1-6-16-18(15)23-11-3-10-22-16/h1-2,4-6,14H,3,7-13H2/b4-2+
InChIKeyVZUPXHKGZUVTFT-DUXPYHPUSA-N
MW335.83 g/mol
LogP3.38
Rot. Bonds6

About 2-chloro-N-[(E)-3-cyclopropylprop-2-enyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)acetamide

2-chloro-N-[(E)-3-cyclopropylprop-2-enyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)acetamide (PubChem CID 166423815) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is 2-chloro-N-[(E)-3-cyclopropylprop-2-enyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-3-cyclopropylprop-2-enyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)acetamide
PubChem CID166423815
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name2-chloro-N-[(E)-3-cyclopropylprop-2-enyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)acetamide
SMILESO=C(CCl)N(C/C=C/C1CC1)Cc1cccc2c1OCCCO2
InChIInChI=1S/C18H22ClNO3/c19-12-17(21)20(9-2-4-14-7-8-14)13-15-5-1-6-16-18(15)23-11-3-10-22-16/h1-2,4-6,14H,3,7-13H2/b4-2+
InChIKeyVZUPXHKGZUVTFT-DUXPYHPUSA-N
XLogP3.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[(E)-3-cyclopropylprop-2-enyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-3-cyclopropylprop-2-enyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)acetamide?
The IUPAC name of 2-chloro-N-[(E)-3-cyclopropylprop-2-enyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)acetamide (CID 166423815) is 2-chloro-N-[(E)-3-cyclopropylprop-2-enyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)acetamide.
What is the SMILES notation for 2-chloro-N-[(E)-3-cyclopropylprop-2-enyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)acetamide?
The canonical SMILES for 2-chloro-N-[(E)-3-cyclopropylprop-2-enyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)acetamide is O=C(CCl)N(C/C=C/C1CC1)Cc1cccc2c1OCCCO2.
What is the InChIKey of 2-chloro-N-[(E)-3-cyclopropylprop-2-enyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)acetamide?
The InChIKey is VZUPXHKGZUVTFT-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H22ClNO3/c19-12-17(21)20(9-2-4-14-7-8-14)13-15-5-1-6-16-18(15)23-11-3-10-22-16/h1-2,4-6,14H,3,7-13H2/b4-2+.
What are the key properties of 2-chloro-N-[(E)-3-cyclopropylprop-2-enyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)acetamide?
2-chloro-N-[(E)-3-cyclopropylprop-2-enyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)acetamide has a molecular weight of 335.83 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-3-cyclopropylprop-2-enyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)acetamide is sourced from PubChem (CID 166423815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).