[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[(2-phenoxyacetyl)amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrochloride

C30H43ClN2O7 — CID 70514327

IUPAC[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[(2-phenoxyacetyl)amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrochloride
SMILESCC(C)(CNC(=O)COc1ccccc1)NCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Cl
InChIInChI=1S/C30H42N2O7.ClH/c1-28(2,3)26(35)38-23-15-14-20(16-24(23)39-27(36)29(4,5)6)22(33)17-32-30(7,8)19-31-25(34)18-37-21-12-10-9-11-13-21;/h9-16,22,32-33H,17-19H2,1-8H3,(H,31,34);1H
InChIKeyPFMSHLXLVWQJJL-UHFFFAOYSA-N
MW579.13 g/mol
LogP4.61
Rot. Bonds11

About [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[(2-phenoxyacetyl)amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrochloride

[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[(2-phenoxyacetyl)amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrochloride (PubChem CID 70514327) has the molecular formula C30H43ClN2O7 and a molecular weight of 579.13 g/mol. Its IUPAC name is [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[(2-phenoxyacetyl)amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Name[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[(2-phenoxyacetyl)amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrochloride
PubChem CID70514327
Molecular FormulaC30H43ClN2O7
Molecular Weight579.13 g/mol
Exact Mass578.28
IUPAC Name[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[(2-phenoxyacetyl)amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrochloride
SMILESCC(C)(CNC(=O)COc1ccccc1)NCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Cl
InChIInChI=1S/C30H42N2O7.ClH/c1-28(2,3)26(35)38-23-15-14-20(16-24(23)39-27(36)29(4,5)6)22(33)17-32-30(7,8)19-31-25(34)18-37-21-12-10-9-11-13-21;/h9-16,22,32-33H,17-19H2,1-8H3,(H,31,34);1H
InChIKeyPFMSHLXLVWQJJL-UHFFFAOYSA-N
XLogP4.61
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.13
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrobromide
CID 20560205
[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate
CID 70564662
[4-[2-[[1-[[2-(benzylamino)acetyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide
CID 70582850
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-phenoxyacetamide
CID 90613291
N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-phenoxyacetamide
CID 21426688
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-phenoxyacetamide
CID 90534682
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687
N-(2,3-dihydroxy-2-methylpropyl)-2-phenoxyacetamide
CID 66169825
N-(2-hydroxy-2-methylbutyl)-2-phenoxyacetamide
CID 65114465
N-[2,2-dimethyl-3-(methylamino)propyl]-2-phenoxyacetamide
CID 115267300
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
CID 70553089
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-phenoxyacetamide
CID 110442244

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[(2-phenoxyacetyl)amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[(2-phenoxyacetyl)amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrochloride (CID 70514327) is [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[(2-phenoxyacetyl)amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[(2-phenoxyacetyl)amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[(2-phenoxyacetyl)amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrochloride is CC(C)(CNC(=O)COc1ccccc1)NCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Cl.
What is the InChIKey of [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[(2-phenoxyacetyl)amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrochloride?
The InChIKey is PFMSHLXLVWQJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O7.ClH/c1-28(2,3)26(35)38-23-15-14-20(16-24(23)39-27(36)29(4,5)6)22(33)17-32-30(7,8)19-31-25(34)18-37-21-12-10-9-11-13-21;/h9-16,22,32-33H,17-19H2,1-8H3,(H,31,34);1H.
What are the key properties of [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[(2-phenoxyacetyl)amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrochloride?
[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[(2-phenoxyacetyl)amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrochloride has a molecular weight of 579.13 g/mol, XLogP of 4.61, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[(2-phenoxyacetyl)amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 70514327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).