ethyl 5-[3-(butylamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C16H26N2O3 — CID 53090612

IUPACethyl 5-[3-(butylamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCCCNC(=O)CCc1[nH]c(C)c(C(=O)OCC)c1C
InChIInChI=1S/C16H26N2O3/c1-5-7-10-17-14(19)9-8-13-11(3)15(12(4)18-13)16(20)21-6-2/h18H,5-10H2,1-4H3,(H,17,19)
InChIKeySUAJNXPGKYYGMP-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.66
Rot. Bonds8

About ethyl 5-[3-(butylamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[3-(butylamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 53090612) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is ethyl 5-[3-(butylamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(butylamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID53090612
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Nameethyl 5-[3-(butylamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCCCNC(=O)CCc1[nH]c(C)c(C(=O)OCC)c1C
InChIInChI=1S/C16H26N2O3/c1-5-7-10-17-14(19)9-8-13-11(3)15(12(4)18-13)16(20)21-6-2/h18H,5-10H2,1-4H3,(H,17,19)
InChIKeySUAJNXPGKYYGMP-UHFFFAOYSA-N
XLogP2.66
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate
CID 53090629
ethyl 2,4-dimethyl-5-[3-(4-methylanilino)-3-oxopropyl]-1H-pyrrole-3-carboxylate
CID 53090607
ethyl 2,4-dimethyl-5-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxylate
CID 53008695
ethyl 5-[3-(2-bromoanilino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53090557
ethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170890916
3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)propanoic acid
CID 11743609
N-butyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 110685526
2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278599
ethyl 4-(pentanoylamino)butanoate
CID 60654722
2-O-ethyl 4-O-[2-(2-methylpropylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2704564
ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 166060301
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(butylamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[3-(butylamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 53090612) is ethyl 5-[3-(butylamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(butylamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(butylamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCCCNC(=O)CCc1[nH]c(C)c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 5-[3-(butylamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is SUAJNXPGKYYGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-7-10-17-14(19)9-8-13-11(3)15(12(4)18-13)16(20)21-6-2/h18H,5-10H2,1-4H3,(H,17,19).
What are the key properties of ethyl 5-[3-(butylamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[3-(butylamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(butylamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 53090612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).