1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidin-1-yl]ethanone

C18H30N2O2 — CID 164736896

IUPAC1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N(C)CCOC2=C[C@@H](C)[C@@H](C)C=C2)CC1
InChIInChI=1S/C18H30N2O2/c1-14-5-6-18(13-15(14)2)22-12-11-19(4)17-7-9-20(10-8-17)16(3)21/h5-6,13-15,17H,7-12H2,1-4H3/t14-,15+/m0/s1
InChIKeySJWFNAQDFGBUFW-LSDHHAIUSA-N
MW306.45 g/mol
LogP2.67
Rot. Bonds5

About 1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidin-1-yl]ethanone

1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidin-1-yl]ethanone (PubChem CID 164736896) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidin-1-yl]ethanone
PubChem CID164736896
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N(C)CCOC2=C[C@@H](C)[C@@H](C)C=C2)CC1
InChIInChI=1S/C18H30N2O2/c1-14-5-6-18(13-15(14)2)22-12-11-19(4)17-7-9-20(10-8-17)16(3)21/h5-6,13-15,17H,7-12H2,1-4H3/t14-,15+/m0/s1
InChIKeySJWFNAQDFGBUFW-LSDHHAIUSA-N
XLogP2.67
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidin-1-yl]ethanone (CID 164736896) is 1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidin-1-yl]ethanone is CC(=O)N1CCC(N(C)CCOC2=C[C@@H](C)[C@@H](C)C=C2)CC1.
What is the InChIKey of 1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidin-1-yl]ethanone?
The InChIKey is SJWFNAQDFGBUFW-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-14-5-6-18(13-15(14)2)22-12-11-19(4)17-7-9-20(10-8-17)16(3)21/h5-6,13-15,17H,7-12H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of 1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidin-1-yl]ethanone?
1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidin-1-yl]ethanone has a molecular weight of 306.45 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 164736896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).