4-[(3R)-3-[[2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide;hydrochloride

C20H27ClN2O4 — CID 70496169

IUPAC4-[(3R)-3-[[2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide;hydrochloride
SMILESC[C@H](CCc1ccc(C(N)=O)cc1)NCC(O)COc1cccc(O)c1.Cl
InChIInChI=1S/C20H26N2O4.ClH/c1-14(5-6-15-7-9-16(10-8-15)20(21)25)22-12-18(24)13-26-19-4-2-3-17(23)11-19;/h2-4,7-11,14,18,22-24H,5-6,12-13H2,1H3,(H2,21,25);1H/t14-,18?;/m1./s1
InChIKeyAWXKXPBNPYIHIA-BSOSYTQUSA-N
MW394.90 g/mol
LogP2.26
Rot. Bonds10

About 4-[(3R)-3-[[2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide;hydrochloride

4-[(3R)-3-[[2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide;hydrochloride (PubChem CID 70496169) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is 4-[(3R)-3-[[2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[(3R)-3-[[2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide;hydrochloride
PubChem CID70496169
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Name4-[(3R)-3-[[2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide;hydrochloride
SMILESC[C@H](CCc1ccc(C(N)=O)cc1)NCC(O)COc1cccc(O)c1.Cl
InChIInChI=1S/C20H26N2O4.ClH/c1-14(5-6-15-7-9-16(10-8-15)20(21)25)22-12-18(24)13-26-19-4-2-3-17(23)11-19;/h2-4,7-11,14,18,22-24H,5-6,12-13H2,1H3,(H2,21,25);1H/t14-,18?;/m1./s1
InChIKeyAWXKXPBNPYIHIA-BSOSYTQUSA-N
XLogP2.26
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R)-3-[[(2S)-2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide
CID 70495016
N-butyl-4-[(3R)-3-[(2-hydroxy-3-phenoxypropyl)amino]butyl]benzamide
CID 67905497
4-[[4-(4-hydroxyphenyl)butan-2-ylamino]methyl]benzamide
CID 119122196
1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 158624002
4-[(3R)-3-[[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzamide
CID 70430543
4-[(3R)-3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzamide
CID 70430540
4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]benzoic acid
CID 54335726
3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]butan-1-ol
CID 83176233
propyl 2-[[2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]-2-phenoxyacetate
CID 67677935
methyl 2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propanoate
CID 61499402
1-(3-ethylphenoxy)-3-(heptan-2-ylamino)propan-2-ol
CID 60635591
3-(2-hydroxypropoxy)phenol;2-methylpropane
CID 144531306

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide;hydrochloride?
The IUPAC name of 4-[(3R)-3-[[2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide;hydrochloride (CID 70496169) is 4-[(3R)-3-[[2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide;hydrochloride.
What is the SMILES notation for 4-[(3R)-3-[[2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide;hydrochloride?
The canonical SMILES for 4-[(3R)-3-[[2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide;hydrochloride is C[C@H](CCc1ccc(C(N)=O)cc1)NCC(O)COc1cccc(O)c1.Cl.
What is the InChIKey of 4-[(3R)-3-[[2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide;hydrochloride?
The InChIKey is AWXKXPBNPYIHIA-BSOSYTQUSA-N. The full InChI is InChI=1S/C20H26N2O4.ClH/c1-14(5-6-15-7-9-16(10-8-15)20(21)25)22-12-18(24)13-26-19-4-2-3-17(23)11-19;/h2-4,7-11,14,18,22-24H,5-6,12-13H2,1H3,(H2,21,25);1H/t14-,18?;/m1./s1.
What are the key properties of 4-[(3R)-3-[[2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide;hydrochloride?
4-[(3R)-3-[[2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide;hydrochloride has a molecular weight of 394.90 g/mol, XLogP of 2.26, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide;hydrochloride is sourced from PubChem (CID 70496169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).