2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide

C22H25N3O6 — CID 69348706

IUPAC2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide
SMILESCOc1ccc(C=C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C(N)CO
InChIInChI=1S/C22H25N3O6/c1-28-18-6-5-13(8-17(18)25-22(27)16(24)12-26)7-15(11-23)14-9-19(29-2)21(31-4)20(10-14)30-3/h5-10,16,26H,12,24H2,1-4H3,(H,25,27)
InChIKeyAFOHKQQYHLRYEL-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.04
Rot. Bonds9

About 2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide

2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide (PubChem CID 69348706) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide.

Molecular Properties

Compound Name2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide
PubChem CID69348706
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide
SMILESCOc1ccc(C=C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C(N)CO
InChIInChI=1S/C22H25N3O6/c1-28-18-6-5-13(8-17(18)25-22(27)16(24)12-26)7-15(11-23)14-9-19(29-2)21(31-4)20(10-14)30-3/h5-10,16,26H,12,24H2,1-4H3,(H,25,27)
InChIKeyAFOHKQQYHLRYEL-UHFFFAOYSA-N
XLogP2.04
TPSA136.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminobutanediamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 22877846
3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-amino-4-methylpentanamide
CID 67567315
(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-aminopropanamide;hydrochloride
CID 22877904
3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2R,3R)-2-amino-3-methylpentanamide
CID 67567312
3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2,6-diaminohexanamide
CID 67567881
(2S,3R)-2-amino-3-hydroxybutanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;hydrochloride
CID 22877912
2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylpentanamide
CID 91024242
(Z)-3-[4-(aminomethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 174922115
(2R)-2-amino-5-(diaminomethylideneamino)pentanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 22877827
(2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)cyclopropyl]phenyl]propanamide
CID 45487092
(2S)-2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride
CID 86588993
(2S)-2-amino-N-[2-methoxy-5-[(E)-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride
CID 162312300

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide?
The IUPAC name of 2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide (CID 69348706) is 2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide.
What is the SMILES notation for 2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide?
The canonical SMILES for 2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide is COc1ccc(C=C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C(N)CO.
What is the InChIKey of 2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide?
The InChIKey is AFOHKQQYHLRYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-28-18-6-5-13(8-17(18)25-22(27)16(24)12-26)7-15(11-23)14-9-19(29-2)21(31-4)20(10-14)30-3/h5-10,16,26H,12,24H2,1-4H3,(H,25,27).
What are the key properties of 2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide?
2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide has a molecular weight of 427.46 g/mol, XLogP of 2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide is sourced from PubChem (CID 69348706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).