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

C26H37NO6 — CID 3051147

IUPAC4-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]butyl 3,4,5-trimethoxybenzoate
SMILESCCN(CCCCOC(=O)c1cc(OC)c(OC)c(OC)c1)C(C)Cc1ccccc1OC
InChIInChI=1S/C26H37NO6/c1-7-27(19(2)16-20-12-8-9-13-22(20)29-3)14-10-11-15-33-26(28)21-17-23(30-4)25(32-6)24(18-21)31-5/h8-9,12-13,17-19H,7,10-11,14-16H2,1-6H3
InChIKeyGBEFJBUJDJXMSH-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.61
Rot. Bonds14

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

4-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]butyl 3,4,5-trimethoxybenzoate (PubChem CID 3051147) has the molecular formula C26H37NO6 and a molecular weight of 459.58 g/mol. Its IUPAC name is 4-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]butyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name4-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]butyl 3,4,5-trimethoxybenzoate
PubChem CID3051147
Molecular FormulaC26H37NO6
Molecular Weight459.58 g/mol
Exact Mass459.26
IUPAC Name4-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]butyl 3,4,5-trimethoxybenzoate
SMILESCCN(CCCCOC(=O)c1cc(OC)c(OC)c(OC)c1)C(C)Cc1ccccc1OC
InChIInChI=1S/C26H37NO6/c1-7-27(19(2)16-20-12-8-9-13-22(20)29-3)14-10-11-15-33-26(28)21-17-23(30-4)25(32-6)24(18-21)31-5/h8-9,12-13,17-19H,7,10-11,14-16H2,1-6H3
InChIKeyGBEFJBUJDJXMSH-UHFFFAOYSA-N
XLogP4.61
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]pentan-1-ol;3,4,5-trimethoxybenzoic acid
CID 21152653
4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate
CID 4031
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
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
N-benzyl-3,4,5-trimethoxy-N-[(2R)-1-(2-methoxyphenyl)propan-2-yl]benzamide
CID 52501698
4-[ethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate
CID 3051523
4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-bis(trideuteriomethoxy)benzoate
CID 71749916
2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate
CID 8013093
2-amino-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylacetamide;hydrochloride
CID 119319100
2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate
CID 132794544

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]butyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 4-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]butyl 3,4,5-trimethoxybenzoate (CID 3051147) is 4-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]butyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 4-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]butyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 4-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]butyl 3,4,5-trimethoxybenzoate is CCN(CCCCOC(=O)c1cc(OC)c(OC)c(OC)c1)C(C)Cc1ccccc1OC.
What is the InChIKey of 4-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]butyl 3,4,5-trimethoxybenzoate?
The InChIKey is GBEFJBUJDJXMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO6/c1-7-27(19(2)16-20-12-8-9-13-22(20)29-3)14-10-11-15-33-26(28)21-17-23(30-4)25(32-6)24(18-21)31-5/h8-9,12-13,17-19H,7,10-11,14-16H2,1-6H3.
What are the key properties of 4-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]butyl 3,4,5-trimethoxybenzoate?
4-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]butyl 3,4,5-trimethoxybenzoate has a molecular weight of 459.58 g/mol, XLogP of 4.61, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]butyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 3051147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).