ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate

C25H35ClN2O3 — CID 139750183

IUPACethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(C(=O)c2cccc(NCCCCCCl)c2)c(C(C)C)c1
InChIInChI=1S/C25H35ClN2O3/c1-4-31-24(29)12-9-15-28-17-22(19(2)3)23(18-28)25(30)20-10-8-11-21(16-20)27-14-7-5-6-13-26/h8,10-11,16-19,27H,4-7,9,12-15H2,1-3H3
InChIKeyDTLKIHQRHILSQB-UHFFFAOYSA-N
MW447.02 g/mol
LogP6.01
Rot. Bonds14

About ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate

ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate (PubChem CID 139750183) has the molecular formula C25H35ClN2O3 and a molecular weight of 447.02 g/mol. Its IUPAC name is ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
PubChem CID139750183
Molecular FormulaC25H35ClN2O3
Molecular Weight447.02 g/mol
Exact Mass446.23
IUPAC Nameethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(C(=O)c2cccc(NCCCCCCl)c2)c(C(C)C)c1
InChIInChI=1S/C25H35ClN2O3/c1-4-31-24(29)12-9-15-28-17-22(19(2)3)23(18-28)25(30)20-10-8-11-21(16-20)27-14-7-5-6-13-26/h8,10-11,16-19,27H,4-7,9,12-15H2,1-3H3
InChIKeyDTLKIHQRHILSQB-UHFFFAOYSA-N
XLogP6.01
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.02
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750189
ethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750326
ethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate
CID 10854797
ethyl 6-(3-carbamoylanilino)hexanoate
CID 107808980
ethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate
CID 10736988
4-[3-ethyl-4-[3-(octylamino)benzoyl]pyrrol-1-yl]butanoic acid
CID 139750084
sodium 4-[3-[3-(pentadecan-8-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750322
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
ethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate
CID 10688680
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
ethyl 3-(3-carbamoylanilino)propanoate
CID 114003548

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate?
The IUPAC name of ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate (CID 139750183) is ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate is CCOC(=O)CCCn1cc(C(=O)c2cccc(NCCCCCCl)c2)c(C(C)C)c1.
What is the InChIKey of ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate?
The InChIKey is DTLKIHQRHILSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN2O3/c1-4-31-24(29)12-9-15-28-17-22(19(2)3)23(18-28)25(30)20-10-8-11-21(16-20)27-14-7-5-6-13-26/h8,10-11,16-19,27H,4-7,9,12-15H2,1-3H3.
What are the key properties of ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate?
ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate has a molecular weight of 447.02 g/mol, XLogP of 6.01, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate is sourced from PubChem (CID 139750183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).