[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl] 4-tridecyl-1H-pyrrole-2-carboxylate

C24H42N2O5 — CID 15023295

IUPAC[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl] 4-tridecyl-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCCCCCc1c[nH]c(C(=O)OCC(=O)N(CCO)CCO)c1
InChIInChI=1S/C24H42N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-18-22(25-19-21)24(30)31-20-23(29)26(14-16-27)15-17-28/h18-19,25,27-28H,2-17,20H2,1H3
InChIKeyFLKJTZBWZLJZRS-UHFFFAOYSA-N
MW438.61 g/mol
LogP3.84
Rot. Bonds19

About [2-[bis(2-hydroxyethyl)amino]-2-oxoethyl] 4-tridecyl-1H-pyrrole-2-carboxylate

[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl] 4-tridecyl-1H-pyrrole-2-carboxylate (PubChem CID 15023295) has the molecular formula C24H42N2O5 and a molecular weight of 438.61 g/mol. Its IUPAC name is [2-[bis(2-hydroxyethyl)amino]-2-oxoethyl] 4-tridecyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl] 4-tridecyl-1H-pyrrole-2-carboxylate
PubChem CID15023295
Molecular FormulaC24H42N2O5
Molecular Weight438.61 g/mol
Exact Mass438.31
IUPAC Name[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl] 4-tridecyl-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCCCCCc1c[nH]c(C(=O)OCC(=O)N(CCO)CCO)c1
InChIInChI=1S/C24H42N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-18-22(25-19-21)24(30)31-20-23(29)26(14-16-27)15-17-28/h18-19,25,27-28H,2-17,20H2,1H3
InChIKeyFLKJTZBWZLJZRS-UHFFFAOYSA-N
XLogP3.84
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-tridecyl-1H-pyrrole-2-carboxylic acid
CID 146156848
ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate
CID 57452877
4-amino-N-butyl-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CID 61107667
N-butyl-N-(2-hydroxyethyl)-2-methoxyacetamide
CID 20697100
methyl 4-tridec-2-enyl-1H-pyrrole-2-carboxylate
CID 54225837
2-(3-aminophenyl)-N-hexyl-N-(2-hydroxyethyl)acetamide
CID 62498199
3-amino-N-hexyl-N-(2-hydroxyethyl)butanamide
CID 60963416
ethyl 4-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate
CID 10083898
[2-(dioctadecylamino)-2-oxoethyl] 2-aminoacetate
CID 54404734
3-amino-N-hexyl-N-(2-hydroxyethyl)propanamide
CID 60962564
ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate
CID 70581029
2-[2-(didodecylamino)-2-oxoethoxy]-N,N-didodecylacetamide
CID 71406470

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-hydroxyethyl)amino]-2-oxoethyl] 4-tridecyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[bis(2-hydroxyethyl)amino]-2-oxoethyl] 4-tridecyl-1H-pyrrole-2-carboxylate (CID 15023295) is [2-[bis(2-hydroxyethyl)amino]-2-oxoethyl] 4-tridecyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[bis(2-hydroxyethyl)amino]-2-oxoethyl] 4-tridecyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[bis(2-hydroxyethyl)amino]-2-oxoethyl] 4-tridecyl-1H-pyrrole-2-carboxylate is CCCCCCCCCCCCCc1c[nH]c(C(=O)OCC(=O)N(CCO)CCO)c1.
What is the InChIKey of [2-[bis(2-hydroxyethyl)amino]-2-oxoethyl] 4-tridecyl-1H-pyrrole-2-carboxylate?
The InChIKey is FLKJTZBWZLJZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-18-22(25-19-21)24(30)31-20-23(29)26(14-16-27)15-17-28/h18-19,25,27-28H,2-17,20H2,1H3.
What are the key properties of [2-[bis(2-hydroxyethyl)amino]-2-oxoethyl] 4-tridecyl-1H-pyrrole-2-carboxylate?
[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl] 4-tridecyl-1H-pyrrole-2-carboxylate has a molecular weight of 438.61 g/mol, XLogP of 3.84, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-hydroxyethyl)amino]-2-oxoethyl] 4-tridecyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 15023295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).