(E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C22H27NO6 — CID 11223344

IUPAC(E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc([C@@H](CNC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)OC)cc1
InChIInChI=1S/C22H27NO6/c1-25-17-9-7-16(8-10-17)20(28-4)14-23-21(24)11-6-15-12-18(26-2)22(29-5)19(13-15)27-3/h6-13,20H,14H2,1-5H3,(H,23,24)/b11-6+/t20-/m1/s1
InChIKeyYTVGXQDXOQOGMA-HSSRVXSRSA-N
MW401.46 g/mol
LogP3.24
Rot. Bonds10

About (E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 11223344) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is (E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID11223344
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name(E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc([C@@H](CNC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)OC)cc1
InChIInChI=1S/C22H27NO6/c1-25-17-9-7-16(8-10-17)20(28-4)14-23-21(24)11-6-15-12-18(26-2)22(29-5)19(13-15)27-3/h6-13,20H,14H2,1-5H3,(H,23,24)/b11-6+/t20-/m1/s1
InChIKeyYTVGXQDXOQOGMA-HSSRVXSRSA-N
XLogP3.24
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.24
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

(E)-N-[(2R)-2-(4-hydroxyphenyl)-2-methoxyethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 11165109
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
(E)-3-(4-hydroxyphenyl)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 11186462
1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6020428
[(1S)-2-[[(E)-3-phenylprop-2-enoyl]amino]-1-(3,4,5-trimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate
CID 138523251
[(1R)-2-(3-phenylprop-2-enoylamino)-1-(3,4,5-trimethoxyphenyl)ethyl] 3-phenylprop-2-enoate
CID 130362689
N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3488907
4-methoxy-N'-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 7948325
(E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 95983427
(Z)-N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 16867162
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 2329661

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 11223344) is (E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1ccc([C@@H](CNC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)OC)cc1.
What is the InChIKey of (E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is YTVGXQDXOQOGMA-HSSRVXSRSA-N. The full InChI is InChI=1S/C22H27NO6/c1-25-17-9-7-16(8-10-17)20(28-4)14-23-21(24)11-6-15-12-18(26-2)22(29-5)19(13-15)27-3/h6-13,20H,14H2,1-5H3,(H,23,24)/b11-6+/t20-/m1/s1.
What are the key properties of (E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 401.46 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 11223344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).