2-chloro-N-prop-2-ynyl-N-(3,3,5,5-tetramethylcyclohexen-1-yl)acetamide

C15H22ClNO — CID 13342307

IUPAC2-chloro-N-prop-2-ynyl-N-(3,3,5,5-tetramethylcyclohexen-1-yl)acetamide
SMILESC#CCN(C(=O)CCl)C1=CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C15H22ClNO/c1-6-7-17(13(18)10-16)12-8-14(2,3)11-15(4,5)9-12/h1,8H,7,9-11H2,2-5H3
InChIKeyQTIKZCCMVRRDOC-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.42
Rot. Bonds3

About 2-chloro-N-prop-2-ynyl-N-(3,3,5,5-tetramethylcyclohexen-1-yl)acetamide

2-chloro-N-prop-2-ynyl-N-(3,3,5,5-tetramethylcyclohexen-1-yl)acetamide (PubChem CID 13342307) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 2-chloro-N-prop-2-ynyl-N-(3,3,5,5-tetramethylcyclohexen-1-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-prop-2-ynyl-N-(3,3,5,5-tetramethylcyclohexen-1-yl)acetamide
PubChem CID13342307
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name2-chloro-N-prop-2-ynyl-N-(3,3,5,5-tetramethylcyclohexen-1-yl)acetamide
SMILESC#CCN(C(=O)CCl)C1=CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C15H22ClNO/c1-6-7-17(13(18)10-16)12-8-14(2,3)11-15(4,5)9-12/h1,8H,7,9-11H2,2-5H3
InChIKeyQTIKZCCMVRRDOC-UHFFFAOYSA-N
XLogP3.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-prop-2-ynyl-N-(3,3,5,5-tetramethylcyclohexen-1-yl)acetamide?
The IUPAC name of 2-chloro-N-prop-2-ynyl-N-(3,3,5,5-tetramethylcyclohexen-1-yl)acetamide (CID 13342307) is 2-chloro-N-prop-2-ynyl-N-(3,3,5,5-tetramethylcyclohexen-1-yl)acetamide.
What is the SMILES notation for 2-chloro-N-prop-2-ynyl-N-(3,3,5,5-tetramethylcyclohexen-1-yl)acetamide?
The canonical SMILES for 2-chloro-N-prop-2-ynyl-N-(3,3,5,5-tetramethylcyclohexen-1-yl)acetamide is C#CCN(C(=O)CCl)C1=CC(C)(C)CC(C)(C)C1.
What is the InChIKey of 2-chloro-N-prop-2-ynyl-N-(3,3,5,5-tetramethylcyclohexen-1-yl)acetamide?
The InChIKey is QTIKZCCMVRRDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-6-7-17(13(18)10-16)12-8-14(2,3)11-15(4,5)9-12/h1,8H,7,9-11H2,2-5H3.
What are the key properties of 2-chloro-N-prop-2-ynyl-N-(3,3,5,5-tetramethylcyclohexen-1-yl)acetamide?
2-chloro-N-prop-2-ynyl-N-(3,3,5,5-tetramethylcyclohexen-1-yl)acetamide has a molecular weight of 267.80 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-prop-2-ynyl-N-(3,3,5,5-tetramethylcyclohexen-1-yl)acetamide is sourced from PubChem (CID 13342307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).