[4-[2-(tert-butylamino)-1-hydroxypropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate;hydrochloride

C23H38ClNO5 — CID 70552688

IUPAC[4-[2-(tert-butylamino)-1-hydroxypropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate;hydrochloride
SMILESCC(C)CC(=O)Oc1ccc(C(O)C(C)NC(C)(C)C)cc1OC(=O)CC(C)C.Cl
InChIInChI=1S/C23H37NO5.ClH/c1-14(2)11-20(25)28-18-10-9-17(22(27)16(5)24-23(6,7)8)13-19(18)29-21(26)12-15(3)4;/h9-10,13-16,22,24,27H,11-12H2,1-8H3;1H
InChIKeyXVVSJNZJWQSQDW-UHFFFAOYSA-N
MW444.01 g/mol
LogP4.82
Rot. Bonds9

About [4-[2-(tert-butylamino)-1-hydroxypropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate;hydrochloride

[4-[2-(tert-butylamino)-1-hydroxypropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate;hydrochloride (PubChem CID 70552688) has the molecular formula C23H38ClNO5 and a molecular weight of 444.01 g/mol. Its IUPAC name is [4-[2-(tert-butylamino)-1-hydroxypropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[4-[2-(tert-butylamino)-1-hydroxypropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate;hydrochloride
PubChem CID70552688
Molecular FormulaC23H38ClNO5
Molecular Weight444.01 g/mol
Exact Mass443.24
IUPAC Name[4-[2-(tert-butylamino)-1-hydroxypropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate;hydrochloride
SMILESCC(C)CC(=O)Oc1ccc(C(O)C(C)NC(C)(C)C)cc1OC(=O)CC(C)C.Cl
InChIInChI=1S/C23H37NO5.ClH/c1-14(2)11-20(25)28-18-10-9-17(22(27)16(5)24-23(6,7)8)13-19(18)29-21(26)12-15(3)4;/h9-10,13-16,22,24,27H,11-12H2,1-8H3;1H
InChIKeyXVVSJNZJWQSQDW-UHFFFAOYSA-N
XLogP4.82
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.01
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(3,3-dimethylbutanoyloxy)-4-[1-hydroxy-2-(methylamino)propyl]phenyl] 3,3-dimethylbutanoate
CID 70463268
[4-(2-amino-1-hydroxy-3,3-dimethylbutyl)-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
CID 70553091
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
CID 70553089
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride
CID 70551778
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate
CID 54071345
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate
CID 13080840
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66947528
N-[4-[2-(tert-butylamino)-1-hydroxypropyl]phenyl]acetamide
CID 82314635
[4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582582
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66950293
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid
CID 66951996

Frequently Asked Questions

What is the IUPAC name of [4-[2-(tert-butylamino)-1-hydroxypropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate;hydrochloride?
The IUPAC name of [4-[2-(tert-butylamino)-1-hydroxypropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate;hydrochloride (CID 70552688) is [4-[2-(tert-butylamino)-1-hydroxypropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate;hydrochloride.
What is the SMILES notation for [4-[2-(tert-butylamino)-1-hydroxypropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate;hydrochloride?
The canonical SMILES for [4-[2-(tert-butylamino)-1-hydroxypropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate;hydrochloride is CC(C)CC(=O)Oc1ccc(C(O)C(C)NC(C)(C)C)cc1OC(=O)CC(C)C.Cl.
What is the InChIKey of [4-[2-(tert-butylamino)-1-hydroxypropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate;hydrochloride?
The InChIKey is XVVSJNZJWQSQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO5.ClH/c1-14(2)11-20(25)28-18-10-9-17(22(27)16(5)24-23(6,7)8)13-19(18)29-21(26)12-15(3)4;/h9-10,13-16,22,24,27H,11-12H2,1-8H3;1H.
What are the key properties of [4-[2-(tert-butylamino)-1-hydroxypropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate;hydrochloride?
[4-[2-(tert-butylamino)-1-hydroxypropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate;hydrochloride has a molecular weight of 444.01 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(tert-butylamino)-1-hydroxypropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate;hydrochloride is sourced from PubChem (CID 70552688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).