methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate

C18H21NO4 — CID 102577757

IUPACmethyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](Nc1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C18H21NO4/c1-21-15-8-4-13(5-9-15)17(12-18(20)23-3)19-14-6-10-16(22-2)11-7-14/h4-11,17,19H,12H2,1-3H3/t17-/m0/s1
InChIKeyYBEJIJJXSLPTAF-KRWDZBQOSA-N
MW315.37 g/mol
LogP3.42
Rot. Bonds7

About methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate

methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate (PubChem CID 102577757) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate
PubChem CID102577757
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namemethyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](Nc1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C18H21NO4/c1-21-15-8-4-13(5-9-15)17(12-18(20)23-3)19-14-6-10-16(22-2)11-7-14/h4-11,17,19H,12H2,1-3H3/t17-/m0/s1
InChIKeyYBEJIJJXSLPTAF-KRWDZBQOSA-N
XLogP3.42
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.42
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

methyl 3-anilino-3-(4-methoxyphenyl)propanoate
CID 146162562
methyl (3S)-3-(3-chlorophenyl)-3-(4-methoxyanilino)propanoate
CID 102577754
methyl 3-(ethylamino)-3-(4-methoxyphenyl)propanoate
CID 65235012
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401
(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 100817110
(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one
CID 94844105
methyl (3S)-3-anilino-3-(4-methylphenyl)propanoate
CID 101375267
methyl (3R)-3-anilino-3-(4-methylphenyl)propanoate
CID 101375266
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
(3R)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222888
(3S)-1-(4-chlorophenyl)-3-(4-iodoanilino)-3-(4-methoxyphenyl)propan-1-one
CID 100817165
(3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222887

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate (CID 102577757) is methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate is COC(=O)C[C@H](Nc1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate?
The InChIKey is YBEJIJJXSLPTAF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21NO4/c1-21-15-8-4-13(5-9-15)17(12-18(20)23-3)19-14-6-10-16(22-2)11-7-14/h4-11,17,19H,12H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate?
methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate has a molecular weight of 315.37 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 102577757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).