5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride

C18H31ClN2O5 — CID 21389510

IUPAC5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride
SMILESCCC(CCC(C)NCC(O)c1ccc(O)c(C(N)=O)c1)(OC)OC.Cl
InChIInChI=1S/C18H30N2O5.ClH/c1-5-18(24-3,25-4)9-8-12(2)20-11-16(22)13-6-7-15(21)14(10-13)17(19)23;/h6-7,10,12,16,20-22H,5,8-9,11H2,1-4H3,(H2,19,23);1H
InChIKeyBXUFTFBODVYLEE-UHFFFAOYSA-N
MW390.91 g/mol
LogP2.10
Rot. Bonds11

About 5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride

5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride (PubChem CID 21389510) has the molecular formula C18H31ClN2O5 and a molecular weight of 390.91 g/mol. Its IUPAC name is 5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride.

Molecular Properties

Compound Name5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride
PubChem CID21389510
Molecular FormulaC18H31ClN2O5
Molecular Weight390.91 g/mol
Exact Mass390.19
IUPAC Name5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride
SMILESCCC(CCC(C)NCC(O)c1ccc(O)c(C(N)=O)c1)(OC)OC.Cl
InChIInChI=1S/C18H30N2O5.ClH/c1-5-18(24-3,25-4)9-8-12(2)20-11-16(22)13-6-7-15(21)14(10-13)17(19)23;/h6-7,10,12,16,20-22H,5,8-9,11H2,1-4H3,(H2,19,23);1H
InChIKeyBXUFTFBODVYLEE-UHFFFAOYSA-N
XLogP2.10
TPSA114.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate
CID 12814758
2-hydroxy-5-[1-hydroxy-2-(4-phenylmethoxybutan-2-ylamino)ethyl]benzamide
CID 13116906
5-[2-(4-anilinobutan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide
CID 54443827
5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide
CID 12814711
2-hydroxy-5-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butan-2-ylamino]ethyl]benzamide
CID 20505301
5-[2-[4-(4-chloro-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide
CID 54053048
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-[2-[2,2-bis(4-methoxyphenyl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide
CID 70142955
5-[2-(butan-2-ylamino)-1-hydroxyethyl]-2-(2-hydroxyethoxy)benzamide
CID 21488897
2-(2-ethoxyethoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide;hydrochloride
CID 21488915
4-[1-hydroxy-2-(5-methoxypentan-2-ylamino)ethyl]benzene-1,2-diol
CID 19069885
2-(1-ethoxyethoxy)-5-[1-hydroxy-2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]benzamide
CID 21488920

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride?
The IUPAC name of 5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride (CID 21389510) is 5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride.
What is the SMILES notation for 5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride?
The canonical SMILES for 5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride is CCC(CCC(C)NCC(O)c1ccc(O)c(C(N)=O)c1)(OC)OC.Cl.
What is the InChIKey of 5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride?
The InChIKey is BXUFTFBODVYLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O5.ClH/c1-5-18(24-3,25-4)9-8-12(2)20-11-16(22)13-6-7-15(21)14(10-13)17(19)23;/h6-7,10,12,16,20-22H,5,8-9,11H2,1-4H3,(H2,19,23);1H.
What are the key properties of 5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride?
5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride has a molecular weight of 390.91 g/mol, XLogP of 2.10, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride is sourced from PubChem (CID 21389510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).