2-hydroxy-5-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butan-2-ylamino]ethyl]benzamide

C18H24N4O4 — CID 20505301

IUPAC2-hydroxy-5-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butan-2-ylamino]ethyl]benzamide
SMILESCC(CCOCc1cncnc1)NCC(O)c1ccc(O)c(C(N)=O)c1
InChIInChI=1S/C18H24N4O4/c1-12(4-5-26-10-13-7-20-11-21-8-13)22-9-17(24)14-2-3-16(23)15(6-14)18(19)25/h2-3,6-8,11-12,17,22-24H,4-5,9-10H2,1H3,(H2,19,25)
InChIKeyCLECYEMBSLIMJN-UHFFFAOYSA-N
MW360.41 g/mol
LogP0.90
Rot. Bonds10

About 2-hydroxy-5-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butan-2-ylamino]ethyl]benzamide

2-hydroxy-5-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butan-2-ylamino]ethyl]benzamide (PubChem CID 20505301) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-hydroxy-5-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butan-2-ylamino]ethyl]benzamide.

Molecular Properties

Compound Name2-hydroxy-5-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butan-2-ylamino]ethyl]benzamide
PubChem CID20505301
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name2-hydroxy-5-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butan-2-ylamino]ethyl]benzamide
SMILESCC(CCOCc1cncnc1)NCC(O)c1ccc(O)c(C(N)=O)c1
InChIInChI=1S/C18H24N4O4/c1-12(4-5-26-10-13-7-20-11-21-8-13)22-9-17(24)14-2-3-16(23)15(6-14)18(19)25/h2-3,6-8,11-12,17,22-24H,4-5,9-10H2,1H3,(H2,19,25)
InChIKeyCLECYEMBSLIMJN-UHFFFAOYSA-N
XLogP0.90
TPSA130.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-[1-hydroxy-2-(4-phenylmethoxybutan-2-ylamino)ethyl]benzamide
CID 13116906
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
5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride
CID 21389510
5-[2-[4-(4-chloro-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide
CID 54053048
5-[(1R)-2-[[(2R)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxybenzamide
CID 67520606
4-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butylamino]ethyl]-2-methylsulfinylphenol
CID 70533815
2-(2-ethoxyethoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide;hydrochloride
CID 21488915
2-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzamide;2-methoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
CID 21389516
5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-2-(3-methoxypropoxy)benzamide
CID 21488926
5-[2-(butan-2-ylamino)-1-hydroxyethyl]-2-(2-hydroxyethoxy)benzamide
CID 21488897

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butan-2-ylamino]ethyl]benzamide?
The IUPAC name of 2-hydroxy-5-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butan-2-ylamino]ethyl]benzamide (CID 20505301) is 2-hydroxy-5-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butan-2-ylamino]ethyl]benzamide.
What is the SMILES notation for 2-hydroxy-5-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butan-2-ylamino]ethyl]benzamide?
The canonical SMILES for 2-hydroxy-5-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butan-2-ylamino]ethyl]benzamide is CC(CCOCc1cncnc1)NCC(O)c1ccc(O)c(C(N)=O)c1.
What is the InChIKey of 2-hydroxy-5-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butan-2-ylamino]ethyl]benzamide?
The InChIKey is CLECYEMBSLIMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-12(4-5-26-10-13-7-20-11-21-8-13)22-9-17(24)14-2-3-16(23)15(6-14)18(19)25/h2-3,6-8,11-12,17,22-24H,4-5,9-10H2,1H3,(H2,19,25).
What are the key properties of 2-hydroxy-5-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butan-2-ylamino]ethyl]benzamide?
2-hydroxy-5-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butan-2-ylamino]ethyl]benzamide has a molecular weight of 360.41 g/mol, XLogP of 0.90, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butan-2-ylamino]ethyl]benzamide is sourced from PubChem (CID 20505301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).