ethyl 2,5-dimethyl-1-[[4-[2-(4-methylphenyl)ethylcarbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate

C26H36N2O3 — CID 20917626

IUPACethyl 2,5-dimethyl-1-[[4-[2-(4-methylphenyl)ethylcarbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC2CCC(C(=O)NCCc3ccc(C)cc3)CC2)c1C
InChIInChI=1S/C26H36N2O3/c1-5-31-26(30)24-16-19(3)28(20(24)4)17-22-10-12-23(13-11-22)25(29)27-15-14-21-8-6-18(2)7-9-21/h6-9,16,22-23H,5,10-15,17H2,1-4H3,(H,27,29)
InChIKeyAWURFSUANUBDNL-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.76
Rot. Bonds8

About ethyl 2,5-dimethyl-1-[[4-[2-(4-methylphenyl)ethylcarbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate

ethyl 2,5-dimethyl-1-[[4-[2-(4-methylphenyl)ethylcarbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate (PubChem CID 20917626) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-1-[[4-[2-(4-methylphenyl)ethylcarbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-1-[[4-[2-(4-methylphenyl)ethylcarbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate
PubChem CID20917626
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Nameethyl 2,5-dimethyl-1-[[4-[2-(4-methylphenyl)ethylcarbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC2CCC(C(=O)NCCc3ccc(C)cc3)CC2)c1C
InChIInChI=1S/C26H36N2O3/c1-5-31-26(30)24-16-19(3)28(20(24)4)17-22-10-12-23(13-11-22)25(29)27-15-14-21-8-6-18(2)7-9-21/h6-9,16,22-23H,5,10-15,17H2,1-4H3,(H,27,29)
InChIKeyAWURFSUANUBDNL-UHFFFAOYSA-N
XLogP4.76
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,5-dimethyl-1-[[4-[(3-methylsulfanylphenyl)carbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate
CID 20917628
N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 82130753
ethyl 1-[[4-[cyclohexyl(methyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 20917621
4-[2-(4-ethylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673281
3-amino-N-[2-(4-ethylphenyl)ethyl]cyclopentane-1-carboxamide
CID 119760925
ethyl 2,5-dimethyl-1-[2-(4-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
CID 8006583
4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 22589687
N-[2-(4-methylphenyl)ethyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
CID 15945516
4-amino-N-[2-(3-methylphenyl)ethyl]cyclohexane-1-carboxamide
CID 55062327
ethyl N-[2-(4-methylphenyl)ethyl]carbamate
CID 22253656
4-ethyl-N-[2-(4-methylsulfonylphenyl)ethyl]cyclohexane-1-carboxamide
CID 100642135
1-N,4-N-bis[2-(4-chlorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 26644708

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-1-[[4-[2-(4-methylphenyl)ethylcarbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-1-[[4-[2-(4-methylphenyl)ethylcarbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate (CID 20917626) is ethyl 2,5-dimethyl-1-[[4-[2-(4-methylphenyl)ethylcarbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-1-[[4-[2-(4-methylphenyl)ethylcarbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-1-[[4-[2-(4-methylphenyl)ethylcarbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC2CCC(C(=O)NCCc3ccc(C)cc3)CC2)c1C.
What is the InChIKey of ethyl 2,5-dimethyl-1-[[4-[2-(4-methylphenyl)ethylcarbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate?
The InChIKey is AWURFSUANUBDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-5-31-26(30)24-16-19(3)28(20(24)4)17-22-10-12-23(13-11-22)25(29)27-15-14-21-8-6-18(2)7-9-21/h6-9,16,22-23H,5,10-15,17H2,1-4H3,(H,27,29).
What are the key properties of ethyl 2,5-dimethyl-1-[[4-[2-(4-methylphenyl)ethylcarbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-1-[[4-[2-(4-methylphenyl)ethylcarbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate has a molecular weight of 424.59 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-1-[[4-[2-(4-methylphenyl)ethylcarbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 20917626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).