[(2S)-3-hydroxy-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopropan-2-yl]azanium chloride

C21H27ClN2O6 — CID 135019706

IUPAC[(2S)-3-hydroxy-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopropan-2-yl]azanium chloride
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H]([NH3+])CO.[Cl-]
InChIInChI=1S/C21H26N2O6.ClH/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3;/h5-11,15,24H,12,22H2,1-4H3,(H,23,25);1H/b6-5-;/t15-;/m0./s1
InChIKeyUQNRTPFLTRZEIM-MRWUDIQNSA-N
MW438.91 g/mol
LogP-1.56
Rot. Bonds9

About [(2S)-3-hydroxy-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopropan-2-yl]azanium chloride

[(2S)-3-hydroxy-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopropan-2-yl]azanium chloride (PubChem CID 135019706) has the molecular formula C21H27ClN2O6 and a molecular weight of 438.91 g/mol. Its IUPAC name is [(2S)-3-hydroxy-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopropan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-3-hydroxy-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopropan-2-yl]azanium chloride
PubChem CID135019706
Molecular FormulaC21H27ClN2O6
Molecular Weight438.91 g/mol
Exact Mass438.16
IUPAC Name[(2S)-3-hydroxy-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopropan-2-yl]azanium chloride
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H]([NH3+])CO.[Cl-]
InChIInChI=1S/C21H26N2O6.ClH/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3;/h5-11,15,24H,12,22H2,1-4H3,(H,23,25);1H/b6-5-;/t15-;/m0./s1
InChIKeyUQNRTPFLTRZEIM-MRWUDIQNSA-N
XLogP-1.56
TPSA113.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 5-1.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-methylbutanamide
CID 68521811
[(2S)-3-hydroxy-1-[2-methoxy-5-[(3,4,5-trimethoxyphenyl)diazenyl]anilino]-1-oxopropan-2-yl]azanium
CID 140774809
2-amino-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]acetamide
CID 68521859
2-amino-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]acetamide
CID 68521879
(E)-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 155816075
(2S)-3-hydroxy-2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propanamide
CID 10203538
(E)-3-(3,4-dimethoxyphenyl)-N-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 134197468
N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-phenylprop-2-enamide
CID 135359423
1-(3-bromophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea
CID 155523239
1-(2-hydroxyethyl)-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]piperidine-4-carboxamide
CID 90290240
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopentan-2-yl]pentanamide
CID 155551697
(E)-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3-prop-2-enoxyphenyl)prop-2-enamide
CID 135359583

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopropan-2-yl]azanium chloride?
The IUPAC name of [(2S)-3-hydroxy-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopropan-2-yl]azanium chloride (CID 135019706) is [(2S)-3-hydroxy-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopropan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-3-hydroxy-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopropan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-3-hydroxy-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopropan-2-yl]azanium chloride is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H]([NH3+])CO.[Cl-].
What is the InChIKey of [(2S)-3-hydroxy-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopropan-2-yl]azanium chloride?
The InChIKey is UQNRTPFLTRZEIM-MRWUDIQNSA-N. The full InChI is InChI=1S/C21H26N2O6.ClH/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3;/h5-11,15,24H,12,22H2,1-4H3,(H,23,25);1H/b6-5-;/t15-;/m0./s1.
What are the key properties of [(2S)-3-hydroxy-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopropan-2-yl]azanium chloride?
[(2S)-3-hydroxy-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopropan-2-yl]azanium chloride has a molecular weight of 438.91 g/mol, XLogP of -1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopropan-2-yl]azanium chloride is sourced from PubChem (CID 135019706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).