3-[3-[6-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl-methylamino]benzamide

C33H44N4O5 — CID 87407706

IUPAC3-[3-[6-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl-methylamino]benzamide
SMILESCN(CCCOCCCCCCNC[C@H](O)c1ccc(OCc2ccccc2)c(NC=O)c1)c1cccc(C(N)=O)c1
InChIInChI=1S/C33H44N4O5/c1-37(29-14-9-13-28(21-29)33(34)40)18-10-20-41-19-8-3-2-7-17-35-23-31(39)27-15-16-32(30(22-27)36-25-38)42-24-26-11-5-4-6-12-26/h4-6,9,11-16,21-22,25,31,35,39H,2-3,7-8,10,17-20,23-24H2,1H3,(H2,34,40)(H,36,38)/t31-/m0/s1
InChIKeyYYQRHYNRIBOMBK-HKBQPEDESA-N
MW576.74 g/mol
LogP4.66
Rot. Bonds21

About 3-[3-[6-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl-methylamino]benzamide

3-[3-[6-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl-methylamino]benzamide (PubChem CID 87407706) has the molecular formula C33H44N4O5 and a molecular weight of 576.74 g/mol. Its IUPAC name is 3-[3-[6-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl-methylamino]benzamide.

Molecular Properties

Compound Name3-[3-[6-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl-methylamino]benzamide
PubChem CID87407706
Molecular FormulaC33H44N4O5
Molecular Weight576.74 g/mol
Exact Mass576.33
IUPAC Name3-[3-[6-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl-methylamino]benzamide
SMILESCN(CCCOCCCCCCNC[C@H](O)c1ccc(OCc2ccccc2)c(NC=O)c1)c1cccc(C(N)=O)c1
InChIInChI=1S/C33H44N4O5/c1-37(29-14-9-13-28(21-29)33(34)40)18-10-20-41-19-8-3-2-7-17-35-23-31(39)27-15-16-32(30(22-27)36-25-38)42-24-26-11-5-4-6-12-26/h4-6,9,11-16,21-22,25,31,35,39H,2-3,7-8,10,17-20,23-24H2,1H3,(H2,34,40)(H,36,38)/t31-/m0/s1
InChIKeyYYQRHYNRIBOMBK-HKBQPEDESA-N
XLogP4.66
TPSA126.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.74
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]propyl-methylamino]benzamide
CID 24764553
2-[(3S)-1-[9-[[(2S)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 87181362
N-[5-(2-amino-1-hydroxyethyl)-2-phenylmethoxyphenyl]formamide
CID 126500170
[9-[9-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 91567974
N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide
CID 90780049
N-[3-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]-N-phenylacetamide
CID 69178105
1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol
CID 144984988
N-[5-[(1S)-2-[benzyl-[6-[4-[3-(tert-butylsulfamoyl)phenyl]but-3-ynoxy]hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide
CID 87899517
3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide
CID 10393807
methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate
CID 124854558
2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid
CID 69202846
N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 21435549

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl-methylamino]benzamide?
The IUPAC name of 3-[3-[6-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl-methylamino]benzamide (CID 87407706) is 3-[3-[6-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl-methylamino]benzamide.
What is the SMILES notation for 3-[3-[6-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl-methylamino]benzamide?
The canonical SMILES for 3-[3-[6-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl-methylamino]benzamide is CN(CCCOCCCCCCNC[C@H](O)c1ccc(OCc2ccccc2)c(NC=O)c1)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[3-[6-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl-methylamino]benzamide?
The InChIKey is YYQRHYNRIBOMBK-HKBQPEDESA-N. The full InChI is InChI=1S/C33H44N4O5/c1-37(29-14-9-13-28(21-29)33(34)40)18-10-20-41-19-8-3-2-7-17-35-23-31(39)27-15-16-32(30(22-27)36-25-38)42-24-26-11-5-4-6-12-26/h4-6,9,11-16,21-22,25,31,35,39H,2-3,7-8,10,17-20,23-24H2,1H3,(H2,34,40)(H,36,38)/t31-/m0/s1.
What are the key properties of 3-[3-[6-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl-methylamino]benzamide?
3-[3-[6-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl-methylamino]benzamide has a molecular weight of 576.74 g/mol, XLogP of 4.66, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl-methylamino]benzamide is sourced from PubChem (CID 87407706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).