ethyl 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate

C26H36N2O3 — CID 46259822

IUPACethyl 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)NC2CCCCCCC2)c1C
InChIInChI=1S/C26H36N2O3/c1-4-31-26(30)23-18-24(21-14-12-19(2)13-15-21)28(20(23)3)17-16-25(29)27-22-10-8-6-5-7-9-11-22/h12-15,18,22H,4-11,16-17H2,1-3H3,(H,27,29)
InChIKeyPXDQTEBMXBFAMX-UHFFFAOYSA-N
MW424.59 g/mol
LogP5.57
Rot. Bonds7

About ethyl 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate

ethyl 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate (PubChem CID 46259822) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is ethyl 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate
PubChem CID46259822
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Nameethyl 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)NC2CCCCCCC2)c1C
InChIInChI=1S/C26H36N2O3/c1-4-31-26(30)23-18-24(21-14-12-19(2)13-15-21)28(20(23)3)17-16-25(29)27-22-10-8-6-5-7-9-11-22/h12-15,18,22H,4-11,16-17H2,1-3H3,(H,27,29)
InChIKeyPXDQTEBMXBFAMX-UHFFFAOYSA-N
XLogP5.57
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2-methyl-1-[3-[(4-methylcyclohexyl)amino]-3-oxopropyl]-5-(4-methylphenyl)pyrrole-3-carboxylate
CID 46259845
ethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate
CID 20969594
ethyl 1-(3-hydrazinyl-3-oxopropyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate
CID 11559267
ethyl 2-methyl-5-(4-methylphenyl)-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrrole-3-carboxylate
CID 20879021
ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 4620181
ethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3608249
N-cyclohexyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanamide
CID 66989567
ethyl 5-[4-(cyclohexylcarbamoyloxy)phenyl]-1-methylpyrazole-3-carboxylate
CID 118736176
N-cyclohexyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 7614526
ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 90379201
N-cycloheptyl-4-(4-methylphenyl)-4-oxobutanamide
CID 26711840
[2-(cyclopentylamino)-2-oxoethyl] 2-amino-5-methylbenzoate
CID 60768674

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate (CID 46259822) is ethyl 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)NC2CCCCCCC2)c1C.
What is the InChIKey of ethyl 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate?
The InChIKey is PXDQTEBMXBFAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-4-31-26(30)23-18-24(21-14-12-19(2)13-15-21)28(20(23)3)17-16-25(29)27-22-10-8-6-5-7-9-11-22/h12-15,18,22H,4-11,16-17H2,1-3H3,(H,27,29).
What are the key properties of ethyl 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate?
ethyl 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate has a molecular weight of 424.59 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 46259822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).