[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate

C22H26ClNO5 — CID 7253828

IUPAC[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCC(=O)Nc2ccc([C@H](C)CC)cc2)cc1OC
InChIInChI=1S/C22H26ClNO5/c1-5-14(3)15-7-9-17(10-8-15)24-20(25)13-29-22(26)16-11-18(23)21(28-6-2)19(12-16)27-4/h7-12,14H,5-6,13H2,1-4H3,(H,24,25)/t14-/m1/s1
InChIKeyZDAIMEGKWBINDZ-CQSZACIVSA-N
MW419.91 g/mol
LogP5.06
Rot. Bonds9

About [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate

[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate (PubChem CID 7253828) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
PubChem CID7253828
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Name[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCC(=O)Nc2ccc([C@H](C)CC)cc2)cc1OC
InChIInChI=1S/C22H26ClNO5/c1-5-14(3)15-7-9-17(10-8-15)24-20(25)13-29-22(26)16-11-18(23)21(28-6-2)19(12-16)27-4/h7-12,14H,5-6,13H2,1-4H3,(H,24,25)/t14-/m1/s1
InChIKeyZDAIMEGKWBINDZ-CQSZACIVSA-N
XLogP5.06
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate with MolForge

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Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654549
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654496
[2-(4-chloroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2665383
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681395
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253728
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654278
[2-(4-carbamoylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499683
[2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253818
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253813
[2-(2-fluoroanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253841
[2-(4-cyanoanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 7684145
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253702

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate (CID 7253828) is [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate is CCOc1c(Cl)cc(C(=O)OCC(=O)Nc2ccc([C@H](C)CC)cc2)cc1OC.
What is the InChIKey of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The InChIKey is ZDAIMEGKWBINDZ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-5-14(3)15-7-9-17(10-8-15)24-20(25)13-29-22(26)16-11-18(23)21(28-6-2)19(12-16)27-4/h7-12,14H,5-6,13H2,1-4H3,(H,24,25)/t14-/m1/s1.
What are the key properties of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate has a molecular weight of 419.91 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 7253828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).