ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate

C21H28N2O3 — CID 4620181

IUPACethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)NC(C)CC)c1C
InChIInChI=1S/C21H28N2O3/c1-5-15(3)22-20(24)12-13-23-16(4)18(21(25)26-6-2)14-19(23)17-10-8-7-9-11-17/h7-11,14-15H,5-6,12-13H2,1-4H3,(H,22,24)
InChIKeyRLWZZFYVPAOAPI-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.95
Rot. Bonds8

About ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 4620181) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID4620181
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nameethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)NC(C)CC)c1C
InChIInChI=1S/C21H28N2O3/c1-5-15(3)22-20(24)12-13-23-16(4)18(21(25)26-6-2)14-19(23)17-10-8-7-9-11-17/h7-11,14-15H,5-6,12-13H2,1-4H3,(H,22,24)
InChIKeyRLWZZFYVPAOAPI-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-butan-2-ylpropanamide
CID 3394798
ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 4620061
ethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3608249
ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 132821654
ethyl 1-(3-hydrazinyl-3-oxopropyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate
CID 11559267
ethyl 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 46374701
ethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate
CID 20969594
ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3397645
ethyl 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate
CID 46259822
ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate
CID 11198830
ethyl 2-methyl-1-[3-[(4-methylcyclohexyl)amino]-3-oxopropyl]-5-(4-methylphenyl)pyrrole-3-carboxylate
CID 46259845
3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(4-ethylphenyl)propanamide
CID 3665068

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 4620181) is ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)NC(C)CC)c1C.
What is the InChIKey of ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is RLWZZFYVPAOAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-5-15(3)22-20(24)12-13-23-16(4)18(21(25)26-6-2)14-19(23)17-10-8-7-9-11-17/h7-11,14-15H,5-6,12-13H2,1-4H3,(H,22,24).
What are the key properties of ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 4620181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).