N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,4,5-trimethoxybenzamide

C23H31NO6 — CID 7297778

IUPACN-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC[C@@H](O)COc2ccc(C(C)(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C23H31NO6/c1-23(2,3)16-7-9-18(10-8-16)30-14-17(25)13-24-22(26)15-11-19(27-4)21(29-6)20(12-15)28-5/h7-12,17,25H,13-14H2,1-6H3,(H,24,26)/t17-/m1/s1
InChIKeyHDWXJLZRVRVNHA-QGZVFWFLSA-N
MW417.50 g/mol
LogP3.18
Rot. Bonds9

About N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,4,5-trimethoxybenzamide

N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,4,5-trimethoxybenzamide (PubChem CID 7297778) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,4,5-trimethoxybenzamide
PubChem CID7297778
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC NameN-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC[C@@H](O)COc2ccc(C(C)(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C23H31NO6/c1-23(2,3)16-7-9-18(10-8-16)30-14-17(25)13-24-22(26)15-11-19(27-4)21(29-6)20(12-15)28-5/h7-12,17,25H,13-14H2,1-6H3,(H,24,26)/t17-/m1/s1
InChIKeyHDWXJLZRVRVNHA-QGZVFWFLSA-N
XLogP3.18
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxybenzamide
CID 7276796
N-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]-4-methoxybenzamide
CID 800926
N-(3-amino-2-hydroxy-3-oxopropyl)-3,4,5-trimethoxybenzamide
CID 107261003
N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide
CID 889930
methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate
CID 125470030
3-fluoro-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-methylbenzamide
CID 111477313
N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-4-hydroxy-3-methoxybenzamide
CID 167969333
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-N-ethylbenzamide
CID 129404987
3,4,5-trimethoxy-N-[2-(methylamino)propyl]benzamide
CID 103512763
1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3-[(4-hydroxyphenyl)methyl]urea
CID 121495478
(2R)-N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-phenoxypropanamide
CID 7318514
(2S)-N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-phenoxypropanamide
CID 7318513

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,4,5-trimethoxybenzamide (CID 7297778) is N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC[C@@H](O)COc2ccc(C(C)(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,4,5-trimethoxybenzamide?
The InChIKey is HDWXJLZRVRVNHA-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H31NO6/c1-23(2,3)16-7-9-18(10-8-16)30-14-17(25)13-24-22(26)15-11-19(27-4)21(29-6)20(12-15)28-5/h7-12,17,25H,13-14H2,1-6H3,(H,24,26)/t17-/m1/s1.
What are the key properties of N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,4,5-trimethoxybenzamide?
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,4,5-trimethoxybenzamide has a molecular weight of 417.50 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 7297778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).