[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C22H25NO6 — CID 7966020

IUPAC[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H25NO6/c1-15(22(25)23-14-17-5-9-18(26-2)10-6-17)29-21(24)12-8-16-7-11-19(27-3)20(13-16)28-4/h5-13,15H,14H2,1-4H3,(H,23,25)/b12-8+/t15-/m1/s1
InChIKeyIVHFQSLBHMUCBJ-INDWDQIESA-N
MW399.44 g/mol
LogP2.97
Rot. Bonds9

About [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 7966020) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID7966020
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H25NO6/c1-15(22(25)23-14-17-5-9-18(26-2)10-6-17)29-21(24)12-8-16-7-11-19(27-3)20(13-16)28-4/h5-13,15H,14H2,1-4H3,(H,23,25)/b12-8+/t15-/m1/s1
InChIKeyIVHFQSLBHMUCBJ-INDWDQIESA-N
XLogP2.97
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187421
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867947
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384919
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795048
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]prop-2-enamide
CID 43911045
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063287
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668569
[1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 46619943
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786924
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766091
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868734
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8956002

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 7966020) is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(CNC(=O)[C@@H](C)OC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is IVHFQSLBHMUCBJ-INDWDQIESA-N. The full InChI is InChI=1S/C22H25NO6/c1-15(22(25)23-14-17-5-9-18(26-2)10-6-17)29-21(24)12-8-16-7-11-19(27-3)20(13-16)28-4/h5-13,15H,14H2,1-4H3,(H,23,25)/b12-8+/t15-/m1/s1.
What are the key properties of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 399.44 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7966020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).