[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate

C21H22FNO5 — CID 18202925

IUPAC[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(CN(C(=O)COC(=O)c2ccc(OC)c(F)c2)C2CC2)cc1
InChIInChI=1S/C21H22FNO5/c1-26-17-8-3-14(4-9-17)12-23(16-6-7-16)20(24)13-28-21(25)15-5-10-19(27-2)18(22)11-15/h3-5,8-11,16H,6-7,12-13H2,1-2H3
InChIKeyHPIMDZOEBQWZJU-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.19
Rot. Bonds8

About [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate

[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate (PubChem CID 18202925) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
PubChem CID18202925
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(CN(C(=O)COC(=O)c2ccc(OC)c(F)c2)C2CC2)cc1
InChIInChI=1S/C21H22FNO5/c1-26-17-8-3-14(4-9-17)12-23(16-6-7-16)20(24)13-28-21(25)15-5-10-19(27-2)18(22)11-15/h3-5,8-11,16H,6-7,12-13H2,1-2H3
InChIKeyHPIMDZOEBQWZJU-UHFFFAOYSA-N
XLogP3.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 18201286
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 18201195
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 34860647
[2-(4-methoxyphenyl)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991637
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991791
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 34930757
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 18201249
methyl 4-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoate
CID 9019563
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 18092389
2-(5-acetyl-2-methoxyphenyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 39966518
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 18087132
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-fluoro-4-methoxybenzamide
CID 33081027

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate (CID 18202925) is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The canonical SMILES for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate is COc1ccc(CN(C(=O)COC(=O)c2ccc(OC)c(F)c2)C2CC2)cc1.
What is the InChIKey of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The InChIKey is HPIMDZOEBQWZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5/c1-26-17-8-3-14(4-9-17)12-23(16-6-7-16)20(24)13-28-21(25)15-5-10-19(27-2)18(22)11-15/h3-5,8-11,16H,6-7,12-13H2,1-2H3.
What are the key properties of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate has a molecular weight of 387.41 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 18202925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).