ethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate

C25H34N2O3 — CID 20969594

IUPACethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCCC(=O)NC2CCC(C)CC2)c1C
InChIInChI=1S/C25H34N2O3/c1-4-30-25(29)22-17-23(20-9-6-5-7-10-20)27(19(22)3)16-8-11-24(28)26-21-14-12-18(2)13-15-21/h5-7,9-10,17-18,21H,4,8,11-16H2,1-3H3,(H,26,28)
InChIKeyUBDHSHFGQTYILR-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.12
Rot. Bonds8

About ethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate

ethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate (PubChem CID 20969594) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is ethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate
PubChem CID20969594
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Nameethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCCC(=O)NC2CCC(C)CC2)c1C
InChIInChI=1S/C25H34N2O3/c1-4-30-25(29)22-17-23(20-9-6-5-7-10-20)27(19(22)3)16-8-11-24(28)26-21-14-12-18(2)13-15-21/h5-7,9-10,17-18,21H,4,8,11-16H2,1-3H3,(H,26,28)
InChIKeyUBDHSHFGQTYILR-UHFFFAOYSA-N
XLogP5.12
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate
CID 46259822
ethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3608249
ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 4620181
ethyl 2,4-dimethyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
CID 20878964
ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 132821654
ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 4620061
1-(3-ethoxypropyl)-2-methyl-5-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3752316
ethyl 1-(3-hydrazinyl-3-oxopropyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate
CID 11559267
ethyl 2,5-dimethyl-1-[2-oxo-2-[[1-(phenylcarbamoyl)piperidin-4-yl]amino]ethyl]pyrrole-3-carboxylate
CID 46584411
ethyl 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 46374701
N-(4-methylcyclohexyl)-3-phenylpropanamide
CID 78786023

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate (CID 20969594) is ethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CCCC(=O)NC2CCC(C)CC2)c1C.
What is the InChIKey of ethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate?
The InChIKey is UBDHSHFGQTYILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-4-30-25(29)22-17-23(20-9-6-5-7-10-20)27(19(22)3)16-8-11-24(28)26-21-14-12-18(2)13-15-21/h5-7,9-10,17-18,21H,4,8,11-16H2,1-3H3,(H,26,28).
What are the key properties of ethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate?
ethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate has a molecular weight of 410.56 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 20969594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).