4-[2-[[2-hydroxy-3-[3-(hydroxyiminomethyl)-2-methylphenoxy]propyl]amino]propoxy]benzamide

C21H27N3O5 — CID 88795408

IUPAC4-[2-[[2-hydroxy-3-[3-(hydroxyiminomethyl)-2-methylphenoxy]propyl]amino]propoxy]benzamide
SMILESCc1c(C=NO)cccc1OCC(O)CNC(C)COc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H27N3O5/c1-14(12-28-19-8-6-16(7-9-19)21(22)26)23-11-18(25)13-29-20-5-3-4-17(10-24-27)15(20)2/h3-10,14,18,23,25,27H,11-13H2,1-2H3,(H2,22,26)
InChIKeyJULXXNDKXICFEH-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.70
Rot. Bonds11

About 4-[2-[[2-hydroxy-3-[3-(hydroxyiminomethyl)-2-methylphenoxy]propyl]amino]propoxy]benzamide

4-[2-[[2-hydroxy-3-[3-(hydroxyiminomethyl)-2-methylphenoxy]propyl]amino]propoxy]benzamide (PubChem CID 88795408) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 4-[2-[[2-hydroxy-3-[3-(hydroxyiminomethyl)-2-methylphenoxy]propyl]amino]propoxy]benzamide.

Molecular Properties

Compound Name4-[2-[[2-hydroxy-3-[3-(hydroxyiminomethyl)-2-methylphenoxy]propyl]amino]propoxy]benzamide
PubChem CID88795408
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name4-[2-[[2-hydroxy-3-[3-(hydroxyiminomethyl)-2-methylphenoxy]propyl]amino]propoxy]benzamide
SMILESCc1c(C=NO)cccc1OCC(O)CNC(C)COc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H27N3O5/c1-14(12-28-19-8-6-16(7-9-19)21(22)26)23-11-18(25)13-29-20-5-3-4-17(10-24-27)15(20)2/h3-10,14,18,23,25,27H,11-13H2,1-2H3,(H2,22,26)
InChIKeyJULXXNDKXICFEH-UHFFFAOYSA-N
XLogP1.70
TPSA126.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(2-ethylphenoxy)-3-[[(2S)-1-phenoxypropan-2-yl]amino]propan-2-ol
CID 125487724
4-[(3R)-3-[[(2S)-2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide
CID 70495016
2-(4-carbamoylphenoxy)ethyl-[2-hydroxy-3-(2-methylphenoxy)propyl]azanium
CID 24848295
4-[(3R)-3-[[2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide;hydrochloride
CID 70496169
4-[2-hydroxy-3-[1-(3-methoxyphenoxy)propan-2-ylamino]propoxy]phenol
CID 70552130
methyl 2-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 68774984
methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 68772139
4-[2-hydroxy-3-(2-methoxyethylamino)propoxy]benzamide
CID 115475945
1-(propan-2-ylamino)-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 11242136
(2R)-1-[[(2R)-butan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 40840939
(2R)-1-[[(2R)-1-aminopropan-2-yl]amino]-3-naphthalen-1-yloxypropan-2-ol
CID 18599941
4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]benzoic acid
CID 54335726

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-hydroxy-3-[3-(hydroxyiminomethyl)-2-methylphenoxy]propyl]amino]propoxy]benzamide?
The IUPAC name of 4-[2-[[2-hydroxy-3-[3-(hydroxyiminomethyl)-2-methylphenoxy]propyl]amino]propoxy]benzamide (CID 88795408) is 4-[2-[[2-hydroxy-3-[3-(hydroxyiminomethyl)-2-methylphenoxy]propyl]amino]propoxy]benzamide.
What is the SMILES notation for 4-[2-[[2-hydroxy-3-[3-(hydroxyiminomethyl)-2-methylphenoxy]propyl]amino]propoxy]benzamide?
The canonical SMILES for 4-[2-[[2-hydroxy-3-[3-(hydroxyiminomethyl)-2-methylphenoxy]propyl]amino]propoxy]benzamide is Cc1c(C=NO)cccc1OCC(O)CNC(C)COc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[2-[[2-hydroxy-3-[3-(hydroxyiminomethyl)-2-methylphenoxy]propyl]amino]propoxy]benzamide?
The InChIKey is JULXXNDKXICFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-14(12-28-19-8-6-16(7-9-19)21(22)26)23-11-18(25)13-29-20-5-3-4-17(10-24-27)15(20)2/h3-10,14,18,23,25,27H,11-13H2,1-2H3,(H2,22,26).
What are the key properties of 4-[2-[[2-hydroxy-3-[3-(hydroxyiminomethyl)-2-methylphenoxy]propyl]amino]propoxy]benzamide?
4-[2-[[2-hydroxy-3-[3-(hydroxyiminomethyl)-2-methylphenoxy]propyl]amino]propoxy]benzamide has a molecular weight of 401.46 g/mol, XLogP of 1.70, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-hydroxy-3-[3-(hydroxyiminomethyl)-2-methylphenoxy]propyl]amino]propoxy]benzamide is sourced from PubChem (CID 88795408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).