[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

C22H28N2O5 — CID 7270136

IUPAC[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)ccc1OCC#N
InChIInChI=1S/C22H28N2O5/c1-15-5-4-6-18(16(15)2)24-21(25)14-29-22(26)10-8-17-7-9-19(28-12-11-23)20(13-17)27-3/h7-10,13,15-16,18H,4-6,12,14H2,1-3H3,(H,24,25)/b10-8+/t15-,16-,18+/m0/s1
InChIKeyZLEBPGQRQIQXOX-RCZYONFSSA-N
MW400.48 g/mol
LogP3.09
Rot. Bonds8

About [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 7270136) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID7270136
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)ccc1OCC#N
InChIInChI=1S/C22H28N2O5/c1-15-5-4-6-18(16(15)2)24-21(25)14-29-22(26)10-8-17-7-9-19(28-12-11-23)20(13-17)27-3/h7-10,13,15-16,18H,4-6,12,14H2,1-3H3,(H,24,25)/b10-8+/t15-,16-,18+/m0/s1
InChIKeyZLEBPGQRQIQXOX-RCZYONFSSA-N
XLogP3.09
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate with MolForge

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Related Compounds

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3995694
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 11916045
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 7538622
[2-(tert-butylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3634458
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 11911239
2-(4-cyano-2-methoxyphenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11914832
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7270130
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2470172
[2-(dimethylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3329655
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654209
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966272
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 3591659

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (CID 7270136) is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)ccc1OCC#N.
What is the InChIKey of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is ZLEBPGQRQIQXOX-RCZYONFSSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-15-5-4-6-18(16(15)2)24-21(25)14-29-22(26)10-8-17-7-9-19(28-12-11-23)20(13-17)27-3/h7-10,13,15-16,18H,4-6,12,14H2,1-3H3,(H,24,25)/b10-8+/t15-,16-,18+/m0/s1.
What are the key properties of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 400.48 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 7270136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).