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

C20H25NO3 — CID 95873504

IUPAC3-(3-hydroxy-3-methylbutyl)-N-[(1R)-1-(2-hydroxyphenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1cccc(CCC(C)(C)O)c1)c1ccccc1O
InChIInChI=1S/C20H25NO3/c1-14(17-9-4-5-10-18(17)22)21-19(23)16-8-6-7-15(13-16)11-12-20(2,3)24/h4-10,13-14,22,24H,11-12H2,1-3H3,(H,21,23)/t14-/m1/s1
InChIKeyZCMFBUKDFVCKKZ-CQSZACIVSA-N
MW327.42 g/mol
LogP3.59
Rot. Bonds6

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

3-(3-hydroxy-3-methylbutyl)-N-[(1R)-1-(2-hydroxyphenyl)ethyl]benzamide (PubChem CID 95873504) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylbutyl)-N-[(1R)-1-(2-hydroxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylbutyl)-N-[(1R)-1-(2-hydroxyphenyl)ethyl]benzamide
PubChem CID95873504
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name3-(3-hydroxy-3-methylbutyl)-N-[(1R)-1-(2-hydroxyphenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1cccc(CCC(C)(C)O)c1)c1ccccc1O
InChIInChI=1S/C20H25NO3/c1-14(17-9-4-5-10-18(17)22)21-19(23)16-8-6-7-15(13-16)11-12-20(2,3)24/h4-10,13-14,22,24H,11-12H2,1-3H3,(H,21,23)/t14-/m1/s1
InChIKeyZCMFBUKDFVCKKZ-CQSZACIVSA-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

4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide
CID 70723779
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(3-hydroxy-3-methylbutyl)benzamide
CID 70719311
3-(3-hydroxy-3-methylbutyl)-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 95894287
3-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 70740347
N-[(1R)-1-(3-fluoro-4-hydroxyphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
CID 95870855
3-(2-aminoethyl)-N-[(1R)-1-phenylethyl]benzamide
CID 107863937
3-(3-hydroxy-3-methylbutyl)-N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]benzamide
CID 95872723
4-(3-hydroxy-3-methylbutyl)-N-[1-(4-hydroxyphenyl)ethyl]benzamide
CID 70724944
3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]benzamide
CID 70719123
(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70734670
N-(1-carbamoylcyclopentyl)-3-(3-hydroxy-3-methylbutyl)benzamide
CID 70749423
3-hydroxy-N-[1-(2-methylphenyl)ethyl]benzamide
CID 60638374

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-methylbutyl)-N-[(1R)-1-(2-hydroxyphenyl)ethyl]benzamide?
The IUPAC name of 3-(3-hydroxy-3-methylbutyl)-N-[(1R)-1-(2-hydroxyphenyl)ethyl]benzamide (CID 95873504) is 3-(3-hydroxy-3-methylbutyl)-N-[(1R)-1-(2-hydroxyphenyl)ethyl]benzamide.
What is the SMILES notation for 3-(3-hydroxy-3-methylbutyl)-N-[(1R)-1-(2-hydroxyphenyl)ethyl]benzamide?
The canonical SMILES for 3-(3-hydroxy-3-methylbutyl)-N-[(1R)-1-(2-hydroxyphenyl)ethyl]benzamide is C[C@@H](NC(=O)c1cccc(CCC(C)(C)O)c1)c1ccccc1O.
What is the InChIKey of 3-(3-hydroxy-3-methylbutyl)-N-[(1R)-1-(2-hydroxyphenyl)ethyl]benzamide?
The InChIKey is ZCMFBUKDFVCKKZ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25NO3/c1-14(17-9-4-5-10-18(17)22)21-19(23)16-8-6-7-15(13-16)11-12-20(2,3)24/h4-10,13-14,22,24H,11-12H2,1-3H3,(H,21,23)/t14-/m1/s1.
What are the key properties of 3-(3-hydroxy-3-methylbutyl)-N-[(1R)-1-(2-hydroxyphenyl)ethyl]benzamide?
3-(3-hydroxy-3-methylbutyl)-N-[(1R)-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 3-(3-hydroxy-3-methylbutyl)-N-[(1R)-1-(2-hydroxyphenyl)ethyl]benzamide is sourced from PubChem (CID 95873504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).