2-[ethyl(1-phenylethyl)amino]-3,4,5-trimethoxybenzoic acid

C20H25NO5 — CID 88821670

IUPAC2-[ethyl(1-phenylethyl)amino]-3,4,5-trimethoxybenzoic acid
SMILESCCN(c1c(C(=O)O)cc(OC)c(OC)c1OC)C(C)c1ccccc1
InChIInChI=1S/C20H25NO5/c1-6-21(13(2)14-10-8-7-9-11-14)17-15(20(22)23)12-16(24-3)18(25-4)19(17)26-5/h7-13H,6H2,1-5H3,(H,22,23)
InChIKeyCZFJXTWGWSCRBP-UHFFFAOYSA-N
MW359.42 g/mol
LogP4.00
Rot. Bonds8

About 2-[ethyl(1-phenylethyl)amino]-3,4,5-trimethoxybenzoic acid

2-[ethyl(1-phenylethyl)amino]-3,4,5-trimethoxybenzoic acid (PubChem CID 88821670) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-[ethyl(1-phenylethyl)amino]-3,4,5-trimethoxybenzoic acid.

Molecular Properties

Compound Name2-[ethyl(1-phenylethyl)amino]-3,4,5-trimethoxybenzoic acid
PubChem CID88821670
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name2-[ethyl(1-phenylethyl)amino]-3,4,5-trimethoxybenzoic acid
SMILESCCN(c1c(C(=O)O)cc(OC)c(OC)c1OC)C(C)c1ccccc1
InChIInChI=1S/C20H25NO5/c1-6-21(13(2)14-10-8-7-9-11-14)17-15(20(22)23)12-16(24-3)18(25-4)19(17)26-5/h7-13H,6H2,1-5H3,(H,22,23)
InChIKeyCZFJXTWGWSCRBP-UHFFFAOYSA-N
XLogP4.00
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[cyclopentyl(ethyl)amino]-3,4,5-trimethoxybenzoic acid
CID 88822201
2-methyl-3-[1-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid
CID 70358731
N-[2-(diethylamino)-2-phenylethyl]-3,4,5-trimethoxybenzamide
CID 16549388
2-[(2R,3S)-3,4-dihydroxybutan-2-yl]-3,4,5-trimethoxybenzoic acid
CID 89405570
[(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate
CID 9417850
2-ethyl-5-[methyl(1-phenylethyl)carbamoyl]furan-3-carboxylic acid
CID 120820730
[6-(benzhydrylcarbamoyl)-2,3,4-trimethoxyphenyl]azanium chloride
CID 110181282
3,4,5-trimethoxy-N-(3-phenylbutyl)benzamide
CID 110357561
4-methoxy-1-phenylnaphthalene-2-carboxylic acid
CID 12870686
2,5-dimethoxy-N-methyl-N-(1-phenylethyl)benzamide
CID 43022056
1,5-diphenyl-3-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 2731026
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 9457812

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(1-phenylethyl)amino]-3,4,5-trimethoxybenzoic acid?
The IUPAC name of 2-[ethyl(1-phenylethyl)amino]-3,4,5-trimethoxybenzoic acid (CID 88821670) is 2-[ethyl(1-phenylethyl)amino]-3,4,5-trimethoxybenzoic acid.
What is the SMILES notation for 2-[ethyl(1-phenylethyl)amino]-3,4,5-trimethoxybenzoic acid?
The canonical SMILES for 2-[ethyl(1-phenylethyl)amino]-3,4,5-trimethoxybenzoic acid is CCN(c1c(C(=O)O)cc(OC)c(OC)c1OC)C(C)c1ccccc1.
What is the InChIKey of 2-[ethyl(1-phenylethyl)amino]-3,4,5-trimethoxybenzoic acid?
The InChIKey is CZFJXTWGWSCRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-6-21(13(2)14-10-8-7-9-11-14)17-15(20(22)23)12-16(24-3)18(25-4)19(17)26-5/h7-13H,6H2,1-5H3,(H,22,23).
What are the key properties of 2-[ethyl(1-phenylethyl)amino]-3,4,5-trimethoxybenzoic acid?
2-[ethyl(1-phenylethyl)amino]-3,4,5-trimethoxybenzoic acid has a molecular weight of 359.42 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(1-phenylethyl)amino]-3,4,5-trimethoxybenzoic acid is sourced from PubChem (CID 88821670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).