ethyl 3,5-dimethyl-4-[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetyl]-1H-pyrrole-2-carboxylate

C24H32N4O5 — CID 55486925

IUPACethyl 3,5-dimethyl-4-[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1C
InChIInChI=1S/C24H32N4O5/c1-5-33-24(31)23-16(2)22(17(3)25-23)20(29)14-27(4)15-21(30)26-18-6-8-19(9-7-18)28-10-12-32-13-11-28/h6-9,25H,5,10-15H2,1-4H3,(H,26,30)
InChIKeyVBMRZJLAVTWYFY-UHFFFAOYSA-N
MW456.54 g/mol
LogP2.40
Rot. Bonds9

About ethyl 3,5-dimethyl-4-[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetyl]-1H-pyrrole-2-carboxylate (PubChem CID 55486925) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetyl]-1H-pyrrole-2-carboxylate
PubChem CID55486925
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Nameethyl 3,5-dimethyl-4-[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1C
InChIInChI=1S/C24H32N4O5/c1-5-33-24(31)23-16(2)22(17(3)25-23)20(29)14-27(4)15-21(30)26-18-6-8-19(9-7-18)28-10-12-32-13-11-28/h6-9,25H,5,10-15H2,1-4H3,(H,26,30)
InChIKeyVBMRZJLAVTWYFY-UHFFFAOYSA-N
XLogP2.40
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze ethyl 3,5-dimethyl-4-[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55464279
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetamide
CID 8592798
ethyl 3,5-dimethyl-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 9211611
2-[methyl-[2-(4-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354340
2-[[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592894
2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4818824
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)acetamide
CID 8592818
2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55464363
2-[[2-(2-ethoxyanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592828
ethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55515442
2-[[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55411322

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetyl]-1H-pyrrole-2-carboxylate (CID 55486925) is ethyl 3,5-dimethyl-4-[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetyl]-1H-pyrrole-2-carboxylate?
The InChIKey is VBMRZJLAVTWYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-5-33-24(31)23-16(2)22(17(3)25-23)20(29)14-27(4)15-21(30)26-18-6-8-19(9-7-18)28-10-12-32-13-11-28/h6-9,25H,5,10-15H2,1-4H3,(H,26,30).
What are the key properties of ethyl 3,5-dimethyl-4-[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 55486925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).