4-[ethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate

C22H32N2O5 — CID 3051523

IUPAC4-[ethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate
SMILESCCN(CCCCOC(=O)c1cc(OC)c(OC)c(OC)c1)CCc1ccc[nH]1
InChIInChI=1S/C22H32N2O5/c1-5-24(13-10-18-9-8-11-23-18)12-6-7-14-29-22(25)17-15-19(26-2)21(28-4)20(16-17)27-3/h8-9,11,15-16,23H,5-7,10,12-14H2,1-4H3
InChIKeyUZYMIYBJQULKDQ-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.54
Rot. Bonds13

About 4-[ethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate

4-[ethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate (PubChem CID 3051523) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[ethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name4-[ethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate
PubChem CID3051523
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name4-[ethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate
SMILESCCN(CCCCOC(=O)c1cc(OC)c(OC)c(OC)c1)CCc1ccc[nH]1
InChIInChI=1S/C22H32N2O5/c1-5-24(13-10-18-9-8-11-23-18)12-6-7-14-29-22(25)17-15-19(26-2)21(28-4)20(16-17)27-3/h8-9,11,15-16,23H,5-7,10,12-14H2,1-4H3
InChIKeyUZYMIYBJQULKDQ-UHFFFAOYSA-N
XLogP3.54
TPSA73.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[ethyl-[2-(1H-indol-3-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate
CID 14000
2-(diethylamino)ethyl 3,4,5-trimethoxybenzoate
CID 20292
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
4-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]butyl 3,4,5-trimethoxybenzoate
CID 3051147
3-(diethylamino)propyl 4-hydroxy-3-methoxybenzoate
CID 2248948
4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate
CID 15788451
3-[methyl-[7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyheptyl]amino]propyl 3,4,5-trimethoxybenzoate
CID 155539307
2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate
CID 8013093
2-[ethyl(2-phenylethyl)amino]ethanol;3,4,5-trimethoxybenzoic acid
CID 21152650
6-[methyl-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethyl]amino]hexyl 3,4,5-trimethoxybenzoate
CID 155538004
2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate
CID 132794544

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 4-[ethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate (CID 3051523) is 4-[ethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 4-[ethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 4-[ethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate is CCN(CCCCOC(=O)c1cc(OC)c(OC)c(OC)c1)CCc1ccc[nH]1.
What is the InChIKey of 4-[ethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate?
The InChIKey is UZYMIYBJQULKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-5-24(13-10-18-9-8-11-23-18)12-6-7-14-29-22(25)17-15-19(26-2)21(28-4)20(16-17)27-3/h8-9,11,15-16,23H,5-7,10,12-14H2,1-4H3.
What are the key properties of 4-[ethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate?
4-[ethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate has a molecular weight of 404.51 g/mol, XLogP of 3.54, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 3051523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).