[2-(4-butylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C18H22N2O3 — CID 7284646

IUPAC[2-(4-butylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCCCCc1ccc(NC(=O)COC(=O)c2cccn2C)cc1
InChIInChI=1S/C18H22N2O3/c1-3-4-6-14-8-10-15(11-9-14)19-17(21)13-23-18(22)16-7-5-12-20(16)2/h5,7-12H,3-4,6,13H2,1-2H3,(H,19,21)
InChIKeyWFLOCUKCSDPNCE-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.16
Rot. Bonds7

About [2-(4-butylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-(4-butylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 7284646) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is [2-(4-butylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(4-butylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID7284646
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name[2-(4-butylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCCCCc1ccc(NC(=O)COC(=O)c2cccn2C)cc1
InChIInChI=1S/C18H22N2O3/c1-3-4-6-14-8-10-15(11-9-14)19-17(21)13-23-18(22)16-7-5-12-20(16)2/h5,7-12H,3-4,6,13H2,1-2H3,(H,19,21)
InChIKeyWFLOCUKCSDPNCE-UHFFFAOYSA-N
XLogP3.16
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate
CID 2629196
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1-methylpyrrole-2-carboxylate
CID 7284641
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3568581
[2-(4-butylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2356450
[2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2390832
[2-(2,6-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2409973
[2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 7809575
[2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668528
[2-(carbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 5024305
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3458466
[2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284608
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886696

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 7284646) is [2-(4-butylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(4-butylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(4-butylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is CCCCc1ccc(NC(=O)COC(=O)c2cccn2C)cc1.
What is the InChIKey of [2-(4-butylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is WFLOCUKCSDPNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-4-6-14-8-10-15(11-9-14)19-17(21)13-23-18(22)16-7-5-12-20(16)2/h5,7-12H,3-4,6,13H2,1-2H3,(H,19,21).
What are the key properties of [2-(4-butylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-(4-butylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 7284646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).