ethyl 4-[2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C25H33ClN2O4 — CID 42674848

IUPACethyl 4-[2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)C(C)N(CC(C)C)C(=O)c2ccccc2Cl)c(C)n1CC
InChIInChI=1S/C25H33ClN2O4/c1-8-27-17(6)21(16(5)22(27)25(31)32-9-2)23(29)18(7)28(14-15(3)4)24(30)19-12-10-11-13-20(19)26/h10-13,15,18H,8-9,14H2,1-7H3
InChIKeyRBWFRDVVYNJYGA-UHFFFAOYSA-N
MW461.00 g/mol
LogP5.32
Rot. Bonds9

About ethyl 4-[2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

ethyl 4-[2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42674848) has the molecular formula C25H33ClN2O4 and a molecular weight of 461.00 g/mol. Its IUPAC name is ethyl 4-[2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42674848
Molecular FormulaC25H33ClN2O4
Molecular Weight461.00 g/mol
Exact Mass460.21
IUPAC Nameethyl 4-[2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)C(C)N(CC(C)C)C(=O)c2ccccc2Cl)c(C)n1CC
InChIInChI=1S/C25H33ClN2O4/c1-8-27-17(6)21(16(5)22(27)25(31)32-9-2)23(29)18(7)28(14-15(3)4)24(30)19-12-10-11-13-20(19)26/h10-13,15,18H,8-9,14H2,1-7H3
InChIKeyRBWFRDVVYNJYGA-UHFFFAOYSA-N
XLogP5.32
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.00
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-ethylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93146032
ethyl 4-[2-[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674949
ethyl 1-ethyl-4-[2-[furan-2-carbonyl(2-methylpropyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42674845
ethyl 1-ethyl-3,5-dimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42674846
ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141230
ethyl 4-[2-[(4-chlorobenzoyl)-ethylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679826
ethyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674986
ethyl 4-[2-[benzoyl(furan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674882
ethyl 4-[2-[benzenesulfonyl(ethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679865
ethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42823981
ethyl 1-ethyl-4-[2-[furan-2-carbonyl(methyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42679851
methyl 4-[2-[benzoyl(2-methoxyethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679362

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 42674848) is ethyl 4-[2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)C(C)N(CC(C)C)C(=O)c2ccccc2Cl)c(C)n1CC.
What is the InChIKey of ethyl 4-[2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is RBWFRDVVYNJYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O4/c1-8-27-17(6)21(16(5)22(27)25(31)32-9-2)23(29)18(7)28(14-15(3)4)24(30)19-12-10-11-13-20(19)26/h10-13,15,18H,8-9,14H2,1-7H3.
What are the key properties of ethyl 4-[2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
ethyl 4-[2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 461.00 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42674848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).