4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide

C20H25NO3 — CID 70723779

IUPAC4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(CCC(C)(C)O)cc1)c1ccccc1O
InChIInChI=1S/C20H25NO3/c1-14(17-6-4-5-7-18(17)22)21-19(23)16-10-8-15(9-11-16)12-13-20(2,3)24/h4-11,14,22,24H,12-13H2,1-3H3,(H,21,23)
InChIKeyKKDNREFLBZHRSJ-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.59
Rot. Bonds6

About 4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide

4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide (PubChem CID 70723779) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide
PubChem CID70723779
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(CCC(C)(C)O)cc1)c1ccccc1O
InChIInChI=1S/C20H25NO3/c1-14(17-6-4-5-7-18(17)22)21-19(23)16-10-8-15(9-11-16)12-13-20(2,3)24/h4-11,14,22,24H,12-13H2,1-3H3,(H,21,23)
InChIKeyKKDNREFLBZHRSJ-UHFFFAOYSA-N
XLogP3.59
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-(3-hydroxy-3-methylbutyl)-N-[(1R)-1-(2-hydroxyphenyl)ethyl]benzamide
CID 95873504
4-(3-hydroxy-3-methylbutyl)-N-[1-(4-hydroxyphenyl)ethyl]benzamide
CID 70724944
N-[(1R)-1-(3-fluoro-4-hydroxyphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
CID 95870855
N-[(1R)-1-(cyclohexen-1-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
CID 95882818
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
CID 95872440
4-(3-hydroxy-3-methylbutyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 56894427
N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
CID 70759937
4-(2-aminoethyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]benzamide
CID 81375650
4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 95897881
4-(chloromethyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]benzamide
CID 81377370
4-(chloromethyl)-N-[(1S)-1-(2-methylphenyl)ethyl]benzamide
CID 81375390
4-(chloromethyl)-N-[(1R)-1-(2-fluorophenyl)ethyl]benzamide
CID 81380667

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide?
The IUPAC name of 4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide (CID 70723779) is 4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide is CC(NC(=O)c1ccc(CCC(C)(C)O)cc1)c1ccccc1O.
What is the InChIKey of 4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide?
The InChIKey is KKDNREFLBZHRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-14(17-6-4-5-7-18(17)22)21-19(23)16-10-8-15(9-11-16)12-13-20(2,3)24/h4-11,14,22,24H,12-13H2,1-3H3,(H,21,23).
What are the key properties of 4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide?
4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide has a molecular weight of 327.42 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide is sourced from PubChem (CID 70723779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).