[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate

C22H26ClNO5 — CID 8853707

IUPAC[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C)cc1OC
InChIInChI=1S/C22H26ClNO5/c1-6-10-28-20-17(23)11-16(12-18(20)27-5)22(26)29-15(4)21(25)24-19-13(2)8-7-9-14(19)3/h7-9,11-12,15H,6,10H2,1-5H3,(H,24,25)/t15-/m0/s1
InChIKeyXZDOTFZFTOXESD-HNNXBMFYSA-N
MW419.91 g/mol
LogP4.94
Rot. Bonds8

About [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate (PubChem CID 8853707) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate
PubChem CID8853707
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C)cc1OC
InChIInChI=1S/C22H26ClNO5/c1-6-10-28-20-17(23)11-16(12-18(20)27-5)22(26)29-15(4)21(25)24-19-13(2)8-7-9-14(19)3/h7-9,11-12,15H,6,10H2,1-5H3,(H,24,25)/t15-/m0/s1
InChIKeyXZDOTFZFTOXESD-HNNXBMFYSA-N
XLogP4.94
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate with MolForge

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Related Compounds

[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681279
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 8578851
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 55311629
3-chloro-N-(2-chloro-6-methylphenyl)-5-methoxy-4-propoxybenzamide
CID 124506712
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
CID 55419385
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 46624157
4-butoxy-3-chloro-N-(2,6-dimethylphenyl)-5-methoxybenzamide
CID 18288959
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681238
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654437
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362863
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate
CID 7952399
3-chloro-5-methoxy-N-(2-methylphenyl)-4-propoxybenzamide
CID 4288200

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate?
The IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate (CID 8853707) is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate.
What is the SMILES notation for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate?
The canonical SMILES for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C)cc1OC.
What is the InChIKey of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate?
The InChIKey is XZDOTFZFTOXESD-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-6-10-28-20-17(23)11-16(12-18(20)27-5)22(26)29-15(4)21(25)24-19-13(2)8-7-9-14(19)3/h7-9,11-12,15H,6,10H2,1-5H3,(H,24,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate?
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate has a molecular weight of 419.91 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate is sourced from PubChem (CID 8853707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).