ethyl 1-[2-(dibutylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate

C25H36N2O3 — CID 20878926

IUPACethyl 1-[2-(dibutylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
SMILESCCCCN(CCCC)C(=O)Cn1c(C)c(C(=O)OCC)c(C)c1-c1ccccc1
InChIInChI=1S/C25H36N2O3/c1-6-9-16-26(17-10-7-2)22(28)18-27-20(5)23(25(29)30-8-3)19(4)24(27)21-14-12-11-13-15-21/h11-15H,6-10,16-18H2,1-5H3
InChIKeyRAJLUSAMBKJRTQ-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.38
Rot. Bonds11

About ethyl 1-[2-(dibutylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[2-(dibutylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate (PubChem CID 20878926) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is ethyl 1-[2-(dibutylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(dibutylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
PubChem CID20878926
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Nameethyl 1-[2-(dibutylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
SMILESCCCCN(CCCC)C(=O)Cn1c(C)c(C(=O)OCC)c(C)c1-c1ccccc1
InChIInChI=1S/C25H36N2O3/c1-6-9-16-26(17-10-7-2)22(28)18-27-20(5)23(25(29)30-8-3)19(4)24(27)21-14-12-11-13-15-21/h11-15H,6-10,16-18H2,1-5H3
InChIKeyRAJLUSAMBKJRTQ-UHFFFAOYSA-N
XLogP5.38
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-(diethylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 6623015
ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 102196273
ethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 20878930
ethyl 2,4-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate
CID 20878983
ethyl 2,4-dimethyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
CID 20878964
ethyl 2,4-dimethyl-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenylpyrrole-3-carboxylate
CID 20878960
ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 20878996
ethyl 2,4-dimethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
CID 20878936
ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 20878977
ethyl 2,4-dimethyl-1-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
CID 20878994
ethyl 2,4-dimethyl-1-[2-oxo-2-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]ethyl]-5-phenylpyrrole-3-carboxylate
CID 135427974
2-(3-acetyl-2,4-dimethyl-5-phenylpyrrol-1-yl)acetic acid
CID 15877242

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(dibutylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-(dibutylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate (CID 20878926) is ethyl 1-[2-(dibutylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(dibutylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(dibutylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate is CCCCN(CCCC)C(=O)Cn1c(C)c(C(=O)OCC)c(C)c1-c1ccccc1.
What is the InChIKey of ethyl 1-[2-(dibutylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is RAJLUSAMBKJRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-6-9-16-26(17-10-7-2)22(28)18-27-20(5)23(25(29)30-8-3)19(4)24(27)21-14-12-11-13-15-21/h11-15H,6-10,16-18H2,1-5H3.
What are the key properties of ethyl 1-[2-(dibutylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[2-(dibutylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 412.57 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(dibutylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 20878926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).