[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-acetamido-3-methylbenzoate

C20H26N2O4 — CID 18169986

IUPAC[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-acetamido-3-methylbenzoate
SMILESCCN(C(=O)COC(=O)c1cccc(C)c1NC(C)=O)C1=CCCCC1
InChIInChI=1S/C20H26N2O4/c1-4-22(16-10-6-5-7-11-16)18(24)13-26-20(25)17-12-8-9-14(2)19(17)21-15(3)23/h8-10,12H,4-7,11,13H2,1-3H3,(H,21,23)
InChIKeyVTPBNNOSPQCDJC-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.42
Rot. Bonds6

About [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-acetamido-3-methylbenzoate

[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-acetamido-3-methylbenzoate (PubChem CID 18169986) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-acetamido-3-methylbenzoate.

Molecular Properties

Compound Name[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-acetamido-3-methylbenzoate
PubChem CID18169986
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-acetamido-3-methylbenzoate
SMILESCCN(C(=O)COC(=O)c1cccc(C)c1NC(C)=O)C1=CCCCC1
InChIInChI=1S/C20H26N2O4/c1-4-22(16-10-6-5-7-11-16)18(24)13-26-20(25)17-12-8-9-14(2)19(17)21-15(3)23/h8-10,12H,4-7,11,13H2,1-3H3,(H,21,23)
InChIKeyVTPBNNOSPQCDJC-UHFFFAOYSA-N
XLogP3.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 18273291
[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 8521907
[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 18193487
[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 8512677
[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 18193438
[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 18193445
[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 18138750
[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18193790
2-(4-aminophenoxy)-N-(cyclohexen-1-yl)-N-ethylacetamide
CID 61036345
[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
CID 18193791
[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-3-methylbenzoate
CID 18169997
2-(4-acetamidophenyl)sulfanyl-N-(cyclohexen-1-yl)-N-ethylacetamide
CID 8819689

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-acetamido-3-methylbenzoate?
The IUPAC name of [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-acetamido-3-methylbenzoate (CID 18169986) is [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-acetamido-3-methylbenzoate.
What is the SMILES notation for [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-acetamido-3-methylbenzoate?
The canonical SMILES for [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-acetamido-3-methylbenzoate is CCN(C(=O)COC(=O)c1cccc(C)c1NC(C)=O)C1=CCCCC1.
What is the InChIKey of [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-acetamido-3-methylbenzoate?
The InChIKey is VTPBNNOSPQCDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-4-22(16-10-6-5-7-11-16)18(24)13-26-20(25)17-12-8-9-14(2)19(17)21-15(3)23/h8-10,12H,4-7,11,13H2,1-3H3,(H,21,23).
What are the key properties of [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-acetamido-3-methylbenzoate?
[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-acetamido-3-methylbenzoate has a molecular weight of 358.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-acetamido-3-methylbenzoate is sourced from PubChem (CID 18169986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).