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

C24H34N2O3 — CID 139750142

IUPACethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate
SMILESCCCCNc1cccc(C(=O)c2cc(CCCC(=O)OCC)n(C)c2CC)c1
InChIInChI=1S/C24H34N2O3/c1-5-8-15-25-19-12-9-11-18(16-19)24(28)21-17-20(26(4)22(21)6-2)13-10-14-23(27)29-7-3/h9,11-12,16-17,25H,5-8,10,13-15H2,1-4H3
InChIKeyRIUSZKAJCWRSIG-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.92
Rot. Bonds12

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

ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate (PubChem CID 139750142) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate
PubChem CID139750142
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Nameethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate
SMILESCCCCNc1cccc(C(=O)c2cc(CCCC(=O)OCC)n(C)c2CC)c1
InChIInChI=1S/C24H34N2O3/c1-5-8-15-25-19-12-9-11-18(16-19)24(28)21-17-20(26(4)22(21)6-2)13-10-14-23(27)29-7-3/h9,11-12,16-17,25H,5-8,10,13-15H2,1-4H3
InChIKeyRIUSZKAJCWRSIG-UHFFFAOYSA-N
XLogP4.92
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.92
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

benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate
CID 139750268
ethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate
CID 139750145
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
4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid
CID 139750199
4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid
CID 139750261
sodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate
CID 139750094
ethyl 6-(3-carbamoylanilino)hexanoate
CID 107808980
ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750183
ethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate
CID 19010763
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
ethyl 3-(3-carbamoylanilino)propanoate
CID 114003548
4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid
CID 139750306

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate?
The IUPAC name of ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate (CID 139750142) is ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate?
The canonical SMILES for ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate is CCCCNc1cccc(C(=O)c2cc(CCCC(=O)OCC)n(C)c2CC)c1.
What is the InChIKey of ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate?
The InChIKey is RIUSZKAJCWRSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-5-8-15-25-19-12-9-11-18(16-19)24(28)21-17-20(26(4)22(21)6-2)13-10-14-23(27)29-7-3/h9,11-12,16-17,25H,5-8,10,13-15H2,1-4H3.
What are the key properties of ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate?
ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate has a molecular weight of 398.55 g/mol, XLogP of 4.92, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate is sourced from PubChem (CID 139750142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).