N-[(1S,5S,6R)-4-oxo-5,6-bis(phenylmethoxy)cyclohex-2-en-1-yl]acetamide

C22H23NO4 — CID 23628591

IUPACN-[(1S,5S,6R)-4-oxo-5,6-bis(phenylmethoxy)cyclohex-2-en-1-yl]acetamide
SMILESCC(=O)N[C@H]1C=CC(=O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H23NO4/c1-16(24)23-19-12-13-20(25)22(27-15-18-10-6-3-7-11-18)21(19)26-14-17-8-4-2-5-9-17/h2-13,19,21-22H,14-15H2,1H3,(H,23,24)/t19-,21+,22+/m0/s1
InChIKeyJOXJSRRQKZNBFY-KSEOMHKRSA-N
MW365.43 g/mol
LogP2.80
Rot. Bonds7

About N-[(1S,5S,6R)-4-oxo-5,6-bis(phenylmethoxy)cyclohex-2-en-1-yl]acetamide

N-[(1S,5S,6R)-4-oxo-5,6-bis(phenylmethoxy)cyclohex-2-en-1-yl]acetamide (PubChem CID 23628591) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[(1S,5S,6R)-4-oxo-5,6-bis(phenylmethoxy)cyclohex-2-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,5S,6R)-4-oxo-5,6-bis(phenylmethoxy)cyclohex-2-en-1-yl]acetamide
PubChem CID23628591
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC NameN-[(1S,5S,6R)-4-oxo-5,6-bis(phenylmethoxy)cyclohex-2-en-1-yl]acetamide
SMILESCC(=O)N[C@H]1C=CC(=O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H23NO4/c1-16(24)23-19-12-13-20(25)22(27-15-18-10-6-3-7-11-18)21(19)26-14-17-8-4-2-5-9-17/h2-13,19,21-22H,14-15H2,1H3,(H,23,24)/t19-,21+,22+/m0/s1
InChIKeyJOXJSRRQKZNBFY-KSEOMHKRSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[N-(methylethyl)carbamoyl]-2,3-diphenylcarbonyloxypropanoic acid
CID 2787253
benzhydryl (2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 10794635
(3S,10R,13E,16S)-6,6-dimethyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-10-(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
CID 10841538
benzyl (2S)-2-[[(2R,3R)-3-methyloxirane-2-carbonyl]amino]-3-phenylpropanoate
CID 44405717
benzyl (2R)-2-[[(2R,3R)-3-methyloxirane-2-carbonyl]amino]-3-phenylpropanoate
CID 44405718
benzyl (2R)-2-[[(2S,3S)-3-methyloxirane-2-carbonyl]amino]-3-phenylpropanoate
CID 44405722
benzyl (2S)-2-[[(2S,3S)-3-methyloxirane-2-carbonyl]amino]-3-phenylpropanoate
CID 44405723
ethyl 3-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 44405814
(3S,6S)-3,6-bis(1-phenylmethoxyethyl)piperazine-2,5-dione
CID 155554970
(2S,3R)-3-phenyl-N-(2-phenylethyl)oxirane-2-carboxamide
CID 162891560
1,3-Dioxolane-4,5-dicarboxamide, N,N'-dicyclohexyl-2-phenyl-
CID 597836
5-((4-fluorobenzyl)oxy)-4-oxo-N-(3-phenylpropyl)-4H-pyran-2-carboxamide
CID 42227209

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6R)-4-oxo-5,6-bis(phenylmethoxy)cyclohex-2-en-1-yl]acetamide?
The IUPAC name of N-[(1S,5S,6R)-4-oxo-5,6-bis(phenylmethoxy)cyclohex-2-en-1-yl]acetamide (CID 23628591) is N-[(1S,5S,6R)-4-oxo-5,6-bis(phenylmethoxy)cyclohex-2-en-1-yl]acetamide.
What is the SMILES notation for N-[(1S,5S,6R)-4-oxo-5,6-bis(phenylmethoxy)cyclohex-2-en-1-yl]acetamide?
The canonical SMILES for N-[(1S,5S,6R)-4-oxo-5,6-bis(phenylmethoxy)cyclohex-2-en-1-yl]acetamide is CC(=O)N[C@H]1C=CC(=O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of N-[(1S,5S,6R)-4-oxo-5,6-bis(phenylmethoxy)cyclohex-2-en-1-yl]acetamide?
The InChIKey is JOXJSRRQKZNBFY-KSEOMHKRSA-N. The full InChI is InChI=1S/C22H23NO4/c1-16(24)23-19-12-13-20(25)22(27-15-18-10-6-3-7-11-18)21(19)26-14-17-8-4-2-5-9-17/h2-13,19,21-22H,14-15H2,1H3,(H,23,24)/t19-,21+,22+/m0/s1.
What are the key properties of N-[(1S,5S,6R)-4-oxo-5,6-bis(phenylmethoxy)cyclohex-2-en-1-yl]acetamide?
N-[(1S,5S,6R)-4-oxo-5,6-bis(phenylmethoxy)cyclohex-2-en-1-yl]acetamide has a molecular weight of 365.43 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6R)-4-oxo-5,6-bis(phenylmethoxy)cyclohex-2-en-1-yl]acetamide is sourced from PubChem (CID 23628591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).