ethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate

C30H46N2O3 — CID 139750145

IUPACethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate
SMILESCCCCCCC(CC)CNc1cccc(C(=O)c2cc(CCCC(=O)OCC)n(C)c2CC)c1
InChIInChI=1S/C30H46N2O3/c1-6-10-11-12-15-23(7-2)22-31-25-17-13-16-24(20-25)30(34)27-21-26(32(5)28(27)8-3)18-14-19-29(33)35-9-4/h13,16-17,20-21,23,31H,6-12,14-15,18-19,22H2,1-5H3
InChIKeyZXNIPZLRVMFJJQ-UHFFFAOYSA-N
MW482.71 g/mol
LogP7.11
Rot. Bonds17

About ethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate

ethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate (PubChem CID 139750145) has the molecular formula C30H46N2O3 and a molecular weight of 482.71 g/mol. Its IUPAC name is ethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate
PubChem CID139750145
Molecular FormulaC30H46N2O3
Molecular Weight482.71 g/mol
Exact Mass482.35
IUPAC Nameethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate
SMILESCCCCCCC(CC)CNc1cccc(C(=O)c2cc(CCCC(=O)OCC)n(C)c2CC)c1
InChIInChI=1S/C30H46N2O3/c1-6-10-11-12-15-23(7-2)22-31-25-17-13-16-24(20-25)30(34)27-21-26(32(5)28(27)8-3)18-14-19-29(33)35-9-4/h13,16-17,20-21,23,31H,6-12,14-15,18-19,22H2,1-5H3
InChIKeyZXNIPZLRVMFJJQ-UHFFFAOYSA-N
XLogP7.11
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-ethyl-1-methyl-4-[3-[[5-(4-methylphenyl)-2-[3-(4-methylphenyl)propyl]pentyl]amino]benzoyl]pyrrol-2-yl]butanoate
CID 139750340
ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate
CID 139750142
benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate
CID 139750268
4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid
CID 139750261
4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid
CID 139750199
ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750189
sodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate
CID 139750094
ethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate
CID 19010763
4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid
CID 139750306
ethyl 4-[1-(3-aminobenzoyl)indolizin-3-yl]butanoate
CID 10904244
ethyl 6-(3-carbamoylanilino)hexanoate
CID 107808980
4-(2-ethyldodecylamino)benzoic acid
CID 23457812

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate?
The IUPAC name of ethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate (CID 139750145) is ethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate?
The canonical SMILES for ethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate is CCCCCCC(CC)CNc1cccc(C(=O)c2cc(CCCC(=O)OCC)n(C)c2CC)c1.
What is the InChIKey of ethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate?
The InChIKey is ZXNIPZLRVMFJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O3/c1-6-10-11-12-15-23(7-2)22-31-25-17-13-16-24(20-25)30(34)27-21-26(32(5)28(27)8-3)18-14-19-29(33)35-9-4/h13,16-17,20-21,23,31H,6-12,14-15,18-19,22H2,1-5H3.
What are the key properties of ethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate?
ethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate has a molecular weight of 482.71 g/mol, XLogP of 7.11, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate is sourced from PubChem (CID 139750145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).