N-methyl-N-[[(1S,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]acetamide

C13H23NO — CID 6945433

IUPACN-methyl-N-[[(1S,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]acetamide
SMILESCC(=O)N(C)C[C@@H]1[C@H](C)C=C(C)C[C@@H]1C
InChIInChI=1S/C13H23NO/c1-9-6-10(2)13(11(3)7-9)8-14(5)12(4)15/h6,10-11,13H,7-8H2,1-5H3/t10-,11+,13-/m1/s1
InChIKeyCOCCDELCQAVHHZ-NTZNESFSSA-N
MW209.33 g/mol
LogP2.70
Rot. Bonds2

About N-methyl-N-[[(1S,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]acetamide

N-methyl-N-[[(1S,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]acetamide (PubChem CID 6945433) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is N-methyl-N-[[(1S,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[[(1S,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]acetamide
PubChem CID6945433
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC NameN-methyl-N-[[(1S,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]acetamide
SMILESCC(=O)N(C)C[C@@H]1[C@H](C)C=C(C)C[C@@H]1C
InChIInChI=1S/C13H23NO/c1-9-6-10(2)13(11(3)7-9)8-14(5)12(4)15/h6,10-11,13H,7-8H2,1-5H3/t10-,11+,13-/m1/s1
InChIKeyCOCCDELCQAVHHZ-NTZNESFSSA-N
XLogP2.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]acetamide
CID 11898076
N,N-dimethyl-1-[(1S,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methanamine
CID 98157758
N,N-dimethyl-1-[(1R,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methanamine
CID 40543075
N-[3-(dimethylamino)propyl]-N-[[(1S,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]acetamide
CID 7075522
N-(2-methylpropyl)-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]acetamide
CID 5009124
2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethyl acetate
CID 6585467
2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethyl acetate
CID 11904575
2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethanol
CID 98284061
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]acetamide
CID 603430
N-(furan-2-ylmethyl)-N-[[(1R,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]acetamide
CID 904694
trimethyl-[[(1R,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium
CID 11891418
N-methyl-1-[(1S,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methanamine
CID 7302881

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[(1S,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]acetamide?
The IUPAC name of N-methyl-N-[[(1S,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]acetamide (CID 6945433) is N-methyl-N-[[(1S,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]acetamide.
What is the SMILES notation for N-methyl-N-[[(1S,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]acetamide?
The canonical SMILES for N-methyl-N-[[(1S,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]acetamide is CC(=O)N(C)C[C@@H]1[C@H](C)C=C(C)C[C@@H]1C.
What is the InChIKey of N-methyl-N-[[(1S,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]acetamide?
The InChIKey is COCCDELCQAVHHZ-NTZNESFSSA-N. The full InChI is InChI=1S/C13H23NO/c1-9-6-10(2)13(11(3)7-9)8-14(5)12(4)15/h6,10-11,13H,7-8H2,1-5H3/t10-,11+,13-/m1/s1.
What are the key properties of N-methyl-N-[[(1S,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]acetamide?
N-methyl-N-[[(1S,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]acetamide has a molecular weight of 209.33 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[(1S,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]acetamide is sourced from PubChem (CID 6945433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).