2-(chloroamino)-N-[(E,3S)-6-ethoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide

C17H33ClN2O2 — CID 89282926

IUPAC2-(chloroamino)-N-[(E,3S)-6-ethoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide
SMILESCCOC/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NCl)C(C)(C)C
InChIInChI=1S/C17H33ClN2O2/c1-9-22-11-13(4)10-14(12(2)3)20(8)16(21)15(19-18)17(5,6)7/h10,12,14-15,19H,9,11H2,1-8H3/b13-10+/t14-,15?/m1/s1
InChIKeyOLVROPWSENKORV-YJETWPSYSA-N
MW332.92 g/mol
LogP3.61
Rot. Bonds8

About 2-(chloroamino)-N-[(E,3S)-6-ethoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide

2-(chloroamino)-N-[(E,3S)-6-ethoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide (PubChem CID 89282926) has the molecular formula C17H33ClN2O2 and a molecular weight of 332.92 g/mol. Its IUPAC name is 2-(chloroamino)-N-[(E,3S)-6-ethoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name2-(chloroamino)-N-[(E,3S)-6-ethoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide
PubChem CID89282926
Molecular FormulaC17H33ClN2O2
Molecular Weight332.92 g/mol
Exact Mass332.22
IUPAC Name2-(chloroamino)-N-[(E,3S)-6-ethoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide
SMILESCCOC/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NCl)C(C)(C)C
InChIInChI=1S/C17H33ClN2O2/c1-9-22-11-13(4)10-14(12(2)3)20(8)16(21)15(19-18)17(5,6)7/h10,12,14-15,19H,9,11H2,1-8H3/b13-10+/t14-,15?/m1/s1
InChIKeyOLVROPWSENKORV-YJETWPSYSA-N
XLogP3.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.92
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloroamino)-N-[(E,3S)-6-ethoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide?
The IUPAC name of 2-(chloroamino)-N-[(E,3S)-6-ethoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide (CID 89282926) is 2-(chloroamino)-N-[(E,3S)-6-ethoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for 2-(chloroamino)-N-[(E,3S)-6-ethoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide?
The canonical SMILES for 2-(chloroamino)-N-[(E,3S)-6-ethoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide is CCOC/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NCl)C(C)(C)C.
What is the InChIKey of 2-(chloroamino)-N-[(E,3S)-6-ethoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide?
The InChIKey is OLVROPWSENKORV-YJETWPSYSA-N. The full InChI is InChI=1S/C17H33ClN2O2/c1-9-22-11-13(4)10-14(12(2)3)20(8)16(21)15(19-18)17(5,6)7/h10,12,14-15,19H,9,11H2,1-8H3/b13-10+/t14-,15?/m1/s1.
What are the key properties of 2-(chloroamino)-N-[(E,3S)-6-ethoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide?
2-(chloroamino)-N-[(E,3S)-6-ethoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide has a molecular weight of 332.92 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloroamino)-N-[(E,3S)-6-ethoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 89282926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).