[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

C21H29NO5 — CID 8515503

IUPAC[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N(C)C2CCC(C)CC2)c(OC)c1
InChIInChI=1S/C21H29NO5/c1-15-5-9-17(10-6-15)22(2)20(23)14-27-21(24)12-8-16-7-11-18(25-3)13-19(16)26-4/h7-8,11-13,15,17H,5-6,9-10,14H2,1-4H3/b12-8+
InChIKeySCXBCYVVHQAJBU-XYOKQWHBSA-N
MW375.47 g/mol
LogP3.30
Rot. Bonds7

About [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 8515503) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID8515503
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N(C)C2CCC(C)CC2)c(OC)c1
InChIInChI=1S/C21H29NO5/c1-15-5-9-17(10-6-15)22(2)20(23)14-27-21(24)12-8-16-7-11-18(25-3)13-19(16)26-4/h7-8,11-13,15,17H,5-6,9-10,14H2,1-4H3/b12-8+
InChIKeySCXBCYVVHQAJBU-XYOKQWHBSA-N
XLogP3.30
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787935
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604509
[2-(N-cyclohexylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787875
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 3591659
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 37235929
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604510
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7433214
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787979
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8935513
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787917
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 9286715
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8023796

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 8515503) is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)N(C)C2CCC(C)CC2)c(OC)c1.
What is the InChIKey of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is SCXBCYVVHQAJBU-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H29NO5/c1-15-5-9-17(10-6-15)22(2)20(23)14-27-21(24)12-8-16-7-11-18(25-3)13-19(16)26-4/h7-8,11-13,15,17H,5-6,9-10,14H2,1-4H3/b12-8+.
What are the key properties of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 375.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8515503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).