5-[2-[4-(4-chloro-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide

C20H26ClN3O3 — CID 54053048

IUPAC5-[2-[4-(4-chloro-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide
SMILESCC(CCN(C)c1ccc(Cl)cc1)NCC(O)c1ccc(O)c(C(N)=O)c1
InChIInChI=1S/C20H26ClN3O3/c1-13(9-10-24(2)16-6-4-15(21)5-7-16)23-12-19(26)14-3-8-18(25)17(11-14)20(22)27/h3-8,11,13,19,23,25-26H,9-10,12H2,1-2H3,(H2,22,27)
InChIKeyLUHGJYJXVQZQDW-UHFFFAOYSA-N
MW391.90 g/mol
LogP2.68
Rot. Bonds9

About 5-[2-[4-(4-chloro-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide

5-[2-[4-(4-chloro-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide (PubChem CID 54053048) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is 5-[2-[4-(4-chloro-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[2-[4-(4-chloro-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide
PubChem CID54053048
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name5-[2-[4-(4-chloro-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide
SMILESCC(CCN(C)c1ccc(Cl)cc1)NCC(O)c1ccc(O)c(C(N)=O)c1
InChIInChI=1S/C20H26ClN3O3/c1-13(9-10-24(2)16-6-4-15(21)5-7-16)23-12-19(26)14-3-8-18(25)17(11-14)20(22)27/h3-8,11,13,19,23,25-26H,9-10,12H2,1-2H3,(H2,22,27)
InChIKeyLUHGJYJXVQZQDW-UHFFFAOYSA-N
XLogP2.68
TPSA98.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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-phenylmethoxybutan-2-ylamino)ethyl]benzamide
CID 13116906
methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate
CID 12814758
5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride
CID 21389510
2-hydroxy-5-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butan-2-ylamino]ethyl]benzamide
CID 20505301
4-[2-[4-(4-ethoxy-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-ethylsulfinylphenol
CID 54468977
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
[(2S)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2S)-4-phenylbutan-2-yl]azanium
CID 41097888
5-[1,2-dihydroxy-3-(methylamino)propyl]-2-hydroxybenzamide
CID 171858406
5-[(1R)-1-aminoethyl]-2-hydroxybenzamide
CID 55255475
5-[2-[2,2-bis(4-methoxyphenyl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide
CID 70142955

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-chloro-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide?
The IUPAC name of 5-[2-[4-(4-chloro-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide (CID 54053048) is 5-[2-[4-(4-chloro-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[2-[4-(4-chloro-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide?
The canonical SMILES for 5-[2-[4-(4-chloro-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide is CC(CCN(C)c1ccc(Cl)cc1)NCC(O)c1ccc(O)c(C(N)=O)c1.
What is the InChIKey of 5-[2-[4-(4-chloro-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide?
The InChIKey is LUHGJYJXVQZQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-13(9-10-24(2)16-6-4-15(21)5-7-16)23-12-19(26)14-3-8-18(25)17(11-14)20(22)27/h3-8,11,13,19,23,25-26H,9-10,12H2,1-2H3,(H2,22,27).
What are the key properties of 5-[2-[4-(4-chloro-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide?
5-[2-[4-(4-chloro-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide has a molecular weight of 391.90 g/mol, XLogP of 2.68, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-chloro-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide is sourced from PubChem (CID 54053048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).