ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

C24H31ClN2O4 — CID 42672188

IUPACethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(CCC(C)C)C(=O)c2ccc(Cl)cc2)c(C)n1C
InChIInChI=1S/C24H31ClN2O4/c1-7-31-24(30)22-16(4)21(17(5)26(22)6)20(28)14-27(13-12-15(2)3)23(29)18-8-10-19(25)11-9-18/h8-11,15H,7,12-14H2,1-6H3
InChIKeyWCJHKJUGBPBUQY-UHFFFAOYSA-N
MW446.98 g/mol
LogP4.84
Rot. Bonds9

About ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42672188) has the molecular formula C24H31ClN2O4 and a molecular weight of 446.98 g/mol. Its IUPAC name is ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42672188
Molecular FormulaC24H31ClN2O4
Molecular Weight446.98 g/mol
Exact Mass446.20
IUPAC Nameethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(CCC(C)C)C(=O)c2ccc(Cl)cc2)c(C)n1C
InChIInChI=1S/C24H31ClN2O4/c1-7-31-24(30)22-16(4)21(17(5)26(22)6)20(28)14-27(13-12-15(2)3)23(29)18-8-10-19(25)11-9-18/h8-11,15H,7,12-14H2,1-6H3
InChIKeyWCJHKJUGBPBUQY-UHFFFAOYSA-N
XLogP4.84
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677021
ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674301
ethyl 1,3,5-trimethyl-4-[2-[3-methylbutanoyl(propyl)amino]acetyl]pyrrole-2-carboxylate
CID 42821168
methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677604
methyl 4-[2-[(4-chlorobenzoyl)-(2-pyridin-2-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42676898
ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42672749
ethyl 4-[bis(2-methylpropyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953904
ethyl 4-[2-[benzoyl(2-morpholin-4-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42822107
methyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677784
ethyl 4-[2-[(4-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674285
methyl 4-[2-[(4-butylbenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 46130479
ethyl 1,3,5-trimethyl-4-[2-[3-methylbutanoyl(2-pyridin-2-ylethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42672574

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42672188) is ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)CN(CCC(C)C)C(=O)c2ccc(Cl)cc2)c(C)n1C.
What is the InChIKey of ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is WCJHKJUGBPBUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O4/c1-7-31-24(30)22-16(4)21(17(5)26(22)6)20(28)14-27(13-12-15(2)3)23(29)18-8-10-19(25)11-9-18/h8-11,15H,7,12-14H2,1-6H3.
What are the key properties of ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 446.98 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42672188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).