ethyl 4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]cyclohexane-1-carboxylate

C26H36N4O6 — CID 172604083

IUPACethyl 4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N2CCN(C(=O)COc3ccc(C)c(N4CCC(=O)NC4=O)c3)CC2)CC1
InChIInChI=1S/C26H36N4O6/c1-3-35-25(33)19-5-7-20(8-6-19)28-12-14-29(15-13-28)24(32)17-36-21-9-4-18(2)22(16-21)30-11-10-23(31)27-26(30)34/h4,9,16,19-20H,3,5-8,10-15,17H2,1-2H3,(H,27,31,34)
InChIKeyFDVYTCVJZJZUTB-UHFFFAOYSA-N
MW500.60 g/mol
LogP2.09
Rot. Bonds7

About ethyl 4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]cyclohexane-1-carboxylate

ethyl 4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]cyclohexane-1-carboxylate (PubChem CID 172604083) has the molecular formula C26H36N4O6 and a molecular weight of 500.60 g/mol. Its IUPAC name is ethyl 4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]cyclohexane-1-carboxylate
PubChem CID172604083
Molecular FormulaC26H36N4O6
Molecular Weight500.60 g/mol
Exact Mass500.26
IUPAC Nameethyl 4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N2CCN(C(=O)COc3ccc(C)c(N4CCC(=O)NC4=O)c3)CC2)CC1
InChIInChI=1S/C26H36N4O6/c1-3-35-25(33)19-5-7-20(8-6-19)28-12-14-29(15-13-28)24(32)17-36-21-9-4-18(2)22(16-21)30-11-10-23(31)27-26(30)34/h4,9,16,19-20H,3,5-8,10-15,17H2,1-2H3,(H,27,31,34)
InChIKeyFDVYTCVJZJZUTB-UHFFFAOYSA-N
XLogP2.09
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

1-[5-[2-[4-(4-aminopiperidine-1-carbonyl)piperidin-1-yl]-2-oxoethoxy]-2-methylphenyl]-1,3-diazinane-2,4-dione
CID 172604117
N-cyclohexyl-2-[3-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetamide
CID 172604127
4-[[1-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid
CID 175325032
1-[2-chloro-5-[2-[4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione
CID 174198515
1-(4-cyclopentylpiperazin-1-yl)-2-(4-ethoxyphenoxy)ethanone
CID 134020442
N,N-dimethylethanamine;2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde
CID 172604910
ethyl 1-[2-(4-propan-2-ylphenoxy)acetyl]piperidine-4-carboxylate
CID 1082805
1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid
CID 17385023
7-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]chromen-2-one
CID 134020445
1-[4-(2-oxo-2-piperazin-1-ylethoxy)phenyl]-1,3-diazinane-2,4-dione
CID 167478438
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864
1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide
CID 54794063

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]cyclohexane-1-carboxylate (CID 172604083) is ethyl 4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(N2CCN(C(=O)COc3ccc(C)c(N4CCC(=O)NC4=O)c3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is FDVYTCVJZJZUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O6/c1-3-35-25(33)19-5-7-20(8-6-19)28-12-14-29(15-13-28)24(32)17-36-21-9-4-18(2)22(16-21)30-11-10-23(31)27-26(30)34/h4,9,16,19-20H,3,5-8,10-15,17H2,1-2H3,(H,27,31,34).
What are the key properties of ethyl 4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]cyclohexane-1-carboxylate?
ethyl 4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 500.60 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 172604083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).