ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate

C21H28N2O3 — CID 78852531

IUPACethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(C)n(C(C)c2ccccc2)c1C
InChIInChI=1S/C21H28N2O3/c1-5-26-20(24)12-9-13-22-21(25)19-14-15(2)23(17(19)4)16(3)18-10-7-6-8-11-18/h6-8,10-11,14,16H,5,9,12-13H2,1-4H3,(H,22,25)
InChIKeyPLYBWFWBJOWFNU-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.79
Rot. Bonds8

About ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate

ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate (PubChem CID 78852531) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate
PubChem CID78852531
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nameethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(C)n(C(C)c2ccccc2)c1C
InChIInChI=1S/C21H28N2O3/c1-5-26-20(24)12-9-13-22-21(25)19-14-15(2)23(17(19)4)16(3)18-10-7-6-8-11-18/h6-8,10-11,14,16H,5,9,12-13H2,1-4H3,(H,22,25)
InChIKeyPLYBWFWBJOWFNU-UHFFFAOYSA-N
XLogP3.79
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate with MolForge

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Related Compounds

propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate
CID 78852657
N-[3-(4-ethylpiperazin-1-yl)propyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 78873990
N-[4-(4-ethylpiperazin-1-yl)butyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 78871210
N-(2-amino-2-phenylethyl)-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 119528404
2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 119392391
2,5-dimethyl-1-(1-phenylethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carboxamide
CID 78852684
N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 78876208
methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate
CID 78861224
ethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride
CID 119944593
ethyl 4-[(2-methoxybenzoyl)amino]butanoate
CID 60637531
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 71855695
(E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid
CID 120694075

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate (CID 78852531) is ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate is CCOC(=O)CCCNC(=O)c1cc(C)n(C(C)c2ccccc2)c1C.
What is the InChIKey of ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate?
The InChIKey is PLYBWFWBJOWFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-5-26-20(24)12-9-13-22-21(25)19-14-15(2)23(17(19)4)16(3)18-10-7-6-8-11-18/h6-8,10-11,14,16H,5,9,12-13H2,1-4H3,(H,22,25).
What are the key properties of ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate?
ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate has a molecular weight of 356.47 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate is sourced from PubChem (CID 78852531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).