ethyl 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetate

C31H44N4O3 — CID 157291860

IUPACethyl 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(C)(C)c2ccc(CC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIInChI=1S/C31H44N4O3/c1-7-38-28(37)21-34-14-16-35(17-15-34)31(5,6)25-9-8-24(18-27(36)29-32-20-22(2)33-29)26(19-25)23-10-12-30(3,4)13-11-23/h8-10,19-20H,7,11-18,21H2,1-6H3,(H,32,33)
InChIKeyFKHVZLXVKLUAMW-UHFFFAOYSA-N
MW520.72 g/mol
LogP5.15
Rot. Bonds9

About ethyl 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetate

ethyl 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetate (PubChem CID 157291860) has the molecular formula C31H44N4O3 and a molecular weight of 520.72 g/mol. Its IUPAC name is ethyl 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetate
PubChem CID157291860
Molecular FormulaC31H44N4O3
Molecular Weight520.72 g/mol
Exact Mass520.34
IUPAC Nameethyl 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(C)(C)c2ccc(CC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIInChI=1S/C31H44N4O3/c1-7-38-28(37)21-34-14-16-35(17-15-34)31(5,6)25-9-8-24(18-27(36)29-32-20-22(2)33-29)26(19-25)23-10-12-30(3,4)13-11-23/h8-10,19-20H,7,11-18,21H2,1-6H3,(H,32,33)
InChIKeyFKHVZLXVKLUAMW-UHFFFAOYSA-N
XLogP5.15
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetate (CID 157291860) is ethyl 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(C)(C)c2ccc(CC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1.
What is the InChIKey of ethyl 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetate?
The InChIKey is FKHVZLXVKLUAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O3/c1-7-38-28(37)21-34-14-16-35(17-15-34)31(5,6)25-9-8-24(18-27(36)29-32-20-22(2)33-29)26(19-25)23-10-12-30(3,4)13-11-23/h8-10,19-20H,7,11-18,21H2,1-6H3,(H,32,33).
What are the key properties of ethyl 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetate has a molecular weight of 520.72 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 157291860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).