2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-(2-hydroxyphenyl)ethenylamino]phenyl]ethylamino]ethyl]benzamide

C25H27N3O4 — CID 174733346

IUPAC2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-(2-hydroxyphenyl)ethenylamino]phenyl]ethylamino]ethyl]benzamide
SMILESNC(=O)c1cc([C@@H](O)CNCCc2ccc(NC=Cc3ccccc3O)cc2)ccc1O
InChIInChI=1S/C25H27N3O4/c26-25(32)21-15-19(7-10-23(21)30)24(31)16-27-13-11-17-5-8-20(9-6-17)28-14-12-18-3-1-2-4-22(18)29/h1-10,12,14-15,24,27-31H,11,13,16H2,(H2,26,32)/t24-/m0/s1
InChIKeyCIEKBBFRIRBMIG-DEOSSOPVSA-N
MW433.51 g/mol
LogP3.15
Rot. Bonds10

About 2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-(2-hydroxyphenyl)ethenylamino]phenyl]ethylamino]ethyl]benzamide

2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-(2-hydroxyphenyl)ethenylamino]phenyl]ethylamino]ethyl]benzamide (PubChem CID 174733346) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-(2-hydroxyphenyl)ethenylamino]phenyl]ethylamino]ethyl]benzamide.

Molecular Properties

Compound Name2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-(2-hydroxyphenyl)ethenylamino]phenyl]ethylamino]ethyl]benzamide
PubChem CID174733346
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-(2-hydroxyphenyl)ethenylamino]phenyl]ethylamino]ethyl]benzamide
SMILESNC(=O)c1cc([C@@H](O)CNCCc2ccc(NC=Cc3ccccc3O)cc2)ccc1O
InChIInChI=1S/C25H27N3O4/c26-25(32)21-15-19(7-10-23(21)30)24(31)16-27-13-11-17-5-8-20(9-6-17)28-14-12-18-3-1-2-4-22(18)29/h1-10,12,14-15,24,27-31H,11,13,16H2,(H2,26,32)/t24-/m0/s1
InChIKeyCIEKBBFRIRBMIG-DEOSSOPVSA-N
XLogP3.15
TPSA127.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 53.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-[4-[[(1R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide
CID 174537440
[2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea
CID 71158727
N-[5-[(1R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 11178908
methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate
CID 12814758
5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide
CID 12814711
5-[2-(4-anilinobutan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide
CID 54443827
4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
CID 10202462
5-[2-[3-(4-fluorophenyl)propylamino]-1-hydroxyethyl]-2-hydroxybenzoic acid
CID 21314019
2-hydroxy-5-[2-[(2-hydroxy-2-phenylethyl)amino]ethoxy]benzamide
CID 23276135
N-[4-[2-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide;hydrochloride
CID 46193701
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide
CID 59088095
methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate
CID 124854558

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-(2-hydroxyphenyl)ethenylamino]phenyl]ethylamino]ethyl]benzamide?
The IUPAC name of 2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-(2-hydroxyphenyl)ethenylamino]phenyl]ethylamino]ethyl]benzamide (CID 174733346) is 2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-(2-hydroxyphenyl)ethenylamino]phenyl]ethylamino]ethyl]benzamide.
What is the SMILES notation for 2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-(2-hydroxyphenyl)ethenylamino]phenyl]ethylamino]ethyl]benzamide?
The canonical SMILES for 2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-(2-hydroxyphenyl)ethenylamino]phenyl]ethylamino]ethyl]benzamide is NC(=O)c1cc([C@@H](O)CNCCc2ccc(NC=Cc3ccccc3O)cc2)ccc1O.
What is the InChIKey of 2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-(2-hydroxyphenyl)ethenylamino]phenyl]ethylamino]ethyl]benzamide?
The InChIKey is CIEKBBFRIRBMIG-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27N3O4/c26-25(32)21-15-19(7-10-23(21)30)24(31)16-27-13-11-17-5-8-20(9-6-17)28-14-12-18-3-1-2-4-22(18)29/h1-10,12,14-15,24,27-31H,11,13,16H2,(H2,26,32)/t24-/m0/s1.
What are the key properties of 2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-(2-hydroxyphenyl)ethenylamino]phenyl]ethylamino]ethyl]benzamide?
2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-(2-hydroxyphenyl)ethenylamino]phenyl]ethylamino]ethyl]benzamide has a molecular weight of 433.51 g/mol, XLogP of 3.15, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-(2-hydroxyphenyl)ethenylamino]phenyl]ethylamino]ethyl]benzamide is sourced from PubChem (CID 174733346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).