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

C25H34N2O3 — CID 46259845

IUPACethyl 2-methyl-1-[3-[(4-methylcyclohexyl)amino]-3-oxopropyl]-5-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)NC2CCC(C)CC2)c1C
InChIInChI=1S/C25H34N2O3/c1-5-30-25(29)22-16-23(20-10-6-17(2)7-11-20)27(19(22)4)15-14-24(28)26-21-12-8-18(3)9-13-21/h6-7,10-11,16,18,21H,5,8-9,12-15H2,1-4H3,(H,26,28)
InChIKeyRSTVKNTYSCKRLS-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.03
Rot. Bonds7

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

ethyl 2-methyl-1-[3-[(4-methylcyclohexyl)amino]-3-oxopropyl]-5-(4-methylphenyl)pyrrole-3-carboxylate (PubChem CID 46259845) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is ethyl 2-methyl-1-[3-[(4-methylcyclohexyl)amino]-3-oxopropyl]-5-(4-methylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-[3-[(4-methylcyclohexyl)amino]-3-oxopropyl]-5-(4-methylphenyl)pyrrole-3-carboxylate
PubChem CID46259845
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Nameethyl 2-methyl-1-[3-[(4-methylcyclohexyl)amino]-3-oxopropyl]-5-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)NC2CCC(C)CC2)c1C
InChIInChI=1S/C25H34N2O3/c1-5-30-25(29)22-16-23(20-10-6-17(2)7-11-20)27(19(22)4)15-14-24(28)26-21-12-8-18(3)9-13-21/h6-7,10-11,16,18,21H,5,8-9,12-15H2,1-4H3,(H,26,28)
InChIKeyRSTVKNTYSCKRLS-UHFFFAOYSA-N
XLogP5.03
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate
CID 46259822
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 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-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate
CID 12004856
ethyl 2,4-dimethyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
CID 20878964
ethyl 5-(4-methoxyphenyl)-1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-2-methylpyrrole-3-carboxylate
CID 46374681
N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 47005023
ethyl 2-methyl-4-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]furo[3,2-b]pyrrole-5-carboxylate
CID 1438764
diethyl 4-[4-(4-methylcyclohexyl)butanoyl]-8-[(4-methylcyclohexyl)carbamoyl]naphthalene-1,5-dicarboxylate
CID 123642108
ethyl 2,5-dimethyl-1-[2-(4-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
CID 8006583

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-[3-[(4-methylcyclohexyl)amino]-3-oxopropyl]-5-(4-methylphenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1-[3-[(4-methylcyclohexyl)amino]-3-oxopropyl]-5-(4-methylphenyl)pyrrole-3-carboxylate (CID 46259845) is ethyl 2-methyl-1-[3-[(4-methylcyclohexyl)amino]-3-oxopropyl]-5-(4-methylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-[3-[(4-methylcyclohexyl)amino]-3-oxopropyl]-5-(4-methylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-[3-[(4-methylcyclohexyl)amino]-3-oxopropyl]-5-(4-methylphenyl)pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)NC2CCC(C)CC2)c1C.
What is the InChIKey of ethyl 2-methyl-1-[3-[(4-methylcyclohexyl)amino]-3-oxopropyl]-5-(4-methylphenyl)pyrrole-3-carboxylate?
The InChIKey is RSTVKNTYSCKRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-5-30-25(29)22-16-23(20-10-6-17(2)7-11-20)27(19(22)4)15-14-24(28)26-21-12-8-18(3)9-13-21/h6-7,10-11,16,18,21H,5,8-9,12-15H2,1-4H3,(H,26,28).
What are the key properties of ethyl 2-methyl-1-[3-[(4-methylcyclohexyl)amino]-3-oxopropyl]-5-(4-methylphenyl)pyrrole-3-carboxylate?
ethyl 2-methyl-1-[3-[(4-methylcyclohexyl)amino]-3-oxopropyl]-5-(4-methylphenyl)pyrrole-3-carboxylate has a molecular weight of 410.56 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-[3-[(4-methylcyclohexyl)amino]-3-oxopropyl]-5-(4-methylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 46259845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).