[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate

C23H29NO6 — CID 7852024

IUPAC[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(C)cc2)cc(OCC)c1OCC
InChIInChI=1S/C23H29NO6/c1-6-27-19-13-17(14-20(28-7-2)21(19)29-8-3)23(26)30-16(5)22(25)24-18-11-9-15(4)10-12-18/h9-14,16H,6-8H2,1-5H3,(H,24,25)/t16-/m1/s1
InChIKeyRPWPMQJMQKFQFM-MRXNPFEDSA-N
MW415.49 g/mol
LogP4.38
Rot. Bonds10

About [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate (PubChem CID 7852024) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
PubChem CID7852024
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(C)cc2)cc(OCC)c1OCC
InChIInChI=1S/C23H29NO6/c1-6-27-19-13-17(14-20(28-7-2)21(19)29-8-3)23(26)30-16(5)22(25)24-18-11-9-15(4)10-12-18/h9-14,16H,6-8H2,1-5H3,(H,24,25)/t16-/m1/s1
InChIKeyRPWPMQJMQKFQFM-MRXNPFEDSA-N
XLogP4.38
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
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[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate
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[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
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[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 2637745
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate
CID 51907878
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
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1-(4-methylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869610
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211590
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate
CID 9000063
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416046
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate?
The IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate (CID 7852024) is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate.
What is the SMILES notation for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate?
The canonical SMILES for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(C)cc2)cc(OCC)c1OCC.
What is the InChIKey of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate?
The InChIKey is RPWPMQJMQKFQFM-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29NO6/c1-6-27-19-13-17(14-20(28-7-2)21(19)29-8-3)23(26)30-16(5)22(25)24-18-11-9-15(4)10-12-18/h9-14,16H,6-8H2,1-5H3,(H,24,25)/t16-/m1/s1.
What are the key properties of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate?
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate has a molecular weight of 415.49 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate is sourced from PubChem (CID 7852024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).