[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate

C22H33NO6 — CID 3937719

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCC(=O)NC2CCCC(C)C2C)cc(OC)c1OC
InChIInChI=1S/C22H33NO6/c1-14-7-6-8-17(15(14)2)23-20(24)13-29-21(25)10-9-16-11-18(26-3)22(28-5)19(12-16)27-4/h11-12,14-15,17H,6-10,13H2,1-5H3,(H,23,24)
InChIKeyPWSFFFOPVWYZFN-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.13
Rot. Bonds9

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 3937719) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID3937719
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCC(=O)NC2CCCC(C)C2C)cc(OC)c1OC
InChIInChI=1S/C22H33NO6/c1-14-7-6-8-17(15(14)2)23-20(24)13-29-21(25)10-9-16-11-18(26-3)22(28-5)19(12-16)27-4/h11-12,14-15,17H,6-10,13H2,1-5H3,(H,23,24)
InChIKeyPWSFFFOPVWYZFN-UHFFFAOYSA-N
XLogP3.13
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dimethylcyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 51165959
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 11925847
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 11916045
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate
CID 11926303
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate
CID 11901398
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019107
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 4789897
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2607235
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776579
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 11901457
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 11907724
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019364

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate (CID 3937719) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate is COc1cc(CCC(=O)OCC(=O)NC2CCCC(C)C2C)cc(OC)c1OC.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is PWSFFFOPVWYZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO6/c1-14-7-6-8-17(15(14)2)23-20(24)13-29-21(25)10-9-16-11-18(26-3)22(28-5)19(12-16)27-4/h11-12,14-15,17H,6-10,13H2,1-5H3,(H,23,24).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 407.51 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 3937719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).