methyl 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-phenylmethoxybenzoate

C21H27NO4 — CID 21440616

IUPACmethyl 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(OCc2ccccc2)cc(C(O)CNC(C)(C)C)c1
InChIInChI=1S/C21H27NO4/c1-21(2,3)22-13-19(23)16-10-17(20(24)25-4)12-18(11-16)26-14-15-8-6-5-7-9-15/h5-12,19,22-23H,13-14H2,1-4H3
InChIKeyXZQHGHBNUMEATK-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.47
Rot. Bonds7

About methyl 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-phenylmethoxybenzoate

methyl 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-phenylmethoxybenzoate (PubChem CID 21440616) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-phenylmethoxybenzoate
PubChem CID21440616
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namemethyl 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(OCc2ccccc2)cc(C(O)CNC(C)(C)C)c1
InChIInChI=1S/C21H27NO4/c1-21(2,3)22-13-19(23)16-10-17(20(24)25-4)12-18(11-16)26-14-15-8-6-5-7-9-15/h5-12,19,22-23H,13-14H2,1-4H3
InChIKeyXZQHGHBNUMEATK-UHFFFAOYSA-N
XLogP3.47
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3-(1-cyanopropyl)-5-phenylmethoxybenzoate
CID 91040171
methyl 3-chloro-5-phenylmethoxybenzoate
CID 70086004
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate
CID 59127096
methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate
CID 135035006
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoate;sulfane
CID 161286829
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate
CID 144638944
methyl 5-phenylmethoxypyridine-3-carboxylate
CID 57421820

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-phenylmethoxybenzoate?
The IUPAC name of methyl 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-phenylmethoxybenzoate (CID 21440616) is methyl 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-phenylmethoxybenzoate.
What is the SMILES notation for methyl 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-phenylmethoxybenzoate?
The canonical SMILES for methyl 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-phenylmethoxybenzoate is COC(=O)c1cc(OCc2ccccc2)cc(C(O)CNC(C)(C)C)c1.
What is the InChIKey of methyl 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-phenylmethoxybenzoate?
The InChIKey is XZQHGHBNUMEATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-21(2,3)22-13-19(23)16-10-17(20(24)25-4)12-18(11-16)26-14-15-8-6-5-7-9-15/h5-12,19,22-23H,13-14H2,1-4H3.
What are the key properties of methyl 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-phenylmethoxybenzoate?
methyl 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-phenylmethoxybenzoate has a molecular weight of 357.45 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-phenylmethoxybenzoate is sourced from PubChem (CID 21440616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).