ethyl 2-[(S)-(3-methoxy-4,5-dimethylanilino)-phenylmethyl]prop-2-enoate

C21H25NO3 — CID 118360692

IUPACethyl 2-[(S)-(3-methoxy-4,5-dimethylanilino)-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H](Nc1cc(C)c(C)c(OC)c1)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-6-25-21(23)16(4)20(17-10-8-7-9-11-17)22-18-12-14(2)15(3)19(13-18)24-5/h7-13,20,22H,4,6H2,1-3,5H3/t20-/m1/s1
InChIKeyRWIURFZRQOFQQO-HXUWFJFHSA-N
MW339.44 g/mol
LogP4.58
Rot. Bonds7

About ethyl 2-[(S)-(3-methoxy-4,5-dimethylanilino)-phenylmethyl]prop-2-enoate

ethyl 2-[(S)-(3-methoxy-4,5-dimethylanilino)-phenylmethyl]prop-2-enoate (PubChem CID 118360692) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 2-[(S)-(3-methoxy-4,5-dimethylanilino)-phenylmethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(S)-(3-methoxy-4,5-dimethylanilino)-phenylmethyl]prop-2-enoate
PubChem CID118360692
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nameethyl 2-[(S)-(3-methoxy-4,5-dimethylanilino)-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H](Nc1cc(C)c(C)c(OC)c1)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-6-25-21(23)16(4)20(17-10-8-7-9-11-17)22-18-12-14(2)15(3)19(13-18)24-5/h7-13,20,22H,4,6H2,1-3,5H3/t20-/m1/s1
InChIKeyRWIURFZRQOFQQO-HXUWFJFHSA-N
XLogP4.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(R)-anilino(phenyl)methyl]prop-2-enoate
CID 102132707
ethyl 2-[(S)-(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoate
CID 131974505
methyl 2-phenyl-2-(3,4,5-trimethylanilino)acetate
CID 162406371
ethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate
CID 123595092
ethyl 2-[(naphthalen-1-ylamino)-phenylmethyl]prop-2-enoate
CID 66560172
bis[bis(trimethylsilyl)amino]tin;ethyl 2-[(S)-(3-methoxy-4,5-dimethylanilino)-(4-propan-2-ylphenyl)methyl]prop-2-enoate;(4S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-(4-propan-2-ylphenyl)azetidin-2-one
CID 167690680
ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate
CID 134940526
ethyl 2-[(R)-(4-fluoroanilino)-(4-methylphenyl)methyl]prop-2-enoate
CID 118155417
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
methyl 2-[(R)-(2-methylanilino)-phenylmethyl]prop-2-enoate
CID 138968921
bis[bis(trimethylsilyl)amino]tin;methyl 5-[(1S)-2-ethoxycarbonyl-1-(3-methoxy-4,5-dimethylanilino)prop-2-enyl]-2-methylbenzoate;methyl 5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylbenzoate
CID 159382249
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(S)-(3-methoxy-4,5-dimethylanilino)-phenylmethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(S)-(3-methoxy-4,5-dimethylanilino)-phenylmethyl]prop-2-enoate (CID 118360692) is ethyl 2-[(S)-(3-methoxy-4,5-dimethylanilino)-phenylmethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(S)-(3-methoxy-4,5-dimethylanilino)-phenylmethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(S)-(3-methoxy-4,5-dimethylanilino)-phenylmethyl]prop-2-enoate is C=C(C(=O)OCC)[C@@H](Nc1cc(C)c(C)c(OC)c1)c1ccccc1.
What is the InChIKey of ethyl 2-[(S)-(3-methoxy-4,5-dimethylanilino)-phenylmethyl]prop-2-enoate?
The InChIKey is RWIURFZRQOFQQO-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25NO3/c1-6-25-21(23)16(4)20(17-10-8-7-9-11-17)22-18-12-14(2)15(3)19(13-18)24-5/h7-13,20,22H,4,6H2,1-3,5H3/t20-/m1/s1.
What are the key properties of ethyl 2-[(S)-(3-methoxy-4,5-dimethylanilino)-phenylmethyl]prop-2-enoate?
ethyl 2-[(S)-(3-methoxy-4,5-dimethylanilino)-phenylmethyl]prop-2-enoate has a molecular weight of 339.44 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(S)-(3-methoxy-4,5-dimethylanilino)-phenylmethyl]prop-2-enoate is sourced from PubChem (CID 118360692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).