benzyl 2-methyl-2-[2-[(2-oxopropylamino)methyl]-5-phenylmethoxyphenoxy]propanoate

C28H31NO5 — CID 59897844

IUPACbenzyl 2-methyl-2-[2-[(2-oxopropylamino)methyl]-5-phenylmethoxyphenoxy]propanoate
SMILESCC(=O)CNCc1ccc(OCc2ccccc2)cc1OC(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C28H31NO5/c1-21(30)17-29-18-24-14-15-25(32-19-22-10-6-4-7-11-22)16-26(24)34-28(2,3)27(31)33-20-23-12-8-5-9-13-23/h4-16,29H,17-20H2,1-3H3
InChIKeyPSCPMIAYDJWHNO-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.84
Rot. Bonds12

About benzyl 2-methyl-2-[2-[(2-oxopropylamino)methyl]-5-phenylmethoxyphenoxy]propanoate

benzyl 2-methyl-2-[2-[(2-oxopropylamino)methyl]-5-phenylmethoxyphenoxy]propanoate (PubChem CID 59897844) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is benzyl 2-methyl-2-[2-[(2-oxopropylamino)methyl]-5-phenylmethoxyphenoxy]propanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-2-[2-[(2-oxopropylamino)methyl]-5-phenylmethoxyphenoxy]propanoate
PubChem CID59897844
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Namebenzyl 2-methyl-2-[2-[(2-oxopropylamino)methyl]-5-phenylmethoxyphenoxy]propanoate
SMILESCC(=O)CNCc1ccc(OCc2ccccc2)cc1OC(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C28H31NO5/c1-21(30)17-29-18-24-14-15-25(32-19-22-10-6-4-7-11-22)16-26(24)34-28(2,3)27(31)33-20-23-12-8-5-9-13-23/h4-16,29H,17-20H2,1-3H3
InChIKeyPSCPMIAYDJWHNO-UHFFFAOYSA-N
XLogP4.84
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 2-methyl-2-[2-[(2-oxopropylamino)methyl]-5-phenylmethoxyphenoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2,4-bis(phenylmethoxy)phenyl]methyl]ethanamine
CID 129259495
N-[[2,4-bis(phenylmethoxy)phenyl]methyl]-2,2-dimethylpropan-1-amine
CID 129255521
N-[[2,4-bis(phenylmethoxy)phenyl]methyl]-2,2-dimethylbutan-1-amine
CID 139322873
(2-methoxy-4-phenylmethoxyphenyl)methylcarbamic acid
CID 68757706
4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid
CID 67548633
2-[(tert-butylamino)methyl]-5-phenylmethoxyphenol
CID 59768381
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
[2,4-bis(phenylmethoxy)phenyl] acetate
CID 57281184
benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate
CID 138549970
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
2-(2-ethoxy-4-phenylmethoxyphenyl)acetic acid
CID 22087415
tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-2-[2-[(2-oxopropylamino)methyl]-5-phenylmethoxyphenoxy]propanoate?
The IUPAC name of benzyl 2-methyl-2-[2-[(2-oxopropylamino)methyl]-5-phenylmethoxyphenoxy]propanoate (CID 59897844) is benzyl 2-methyl-2-[2-[(2-oxopropylamino)methyl]-5-phenylmethoxyphenoxy]propanoate.
What is the SMILES notation for benzyl 2-methyl-2-[2-[(2-oxopropylamino)methyl]-5-phenylmethoxyphenoxy]propanoate?
The canonical SMILES for benzyl 2-methyl-2-[2-[(2-oxopropylamino)methyl]-5-phenylmethoxyphenoxy]propanoate is CC(=O)CNCc1ccc(OCc2ccccc2)cc1OC(C)(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-2-[2-[(2-oxopropylamino)methyl]-5-phenylmethoxyphenoxy]propanoate?
The InChIKey is PSCPMIAYDJWHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-21(30)17-29-18-24-14-15-25(32-19-22-10-6-4-7-11-22)16-26(24)34-28(2,3)27(31)33-20-23-12-8-5-9-13-23/h4-16,29H,17-20H2,1-3H3.
What are the key properties of benzyl 2-methyl-2-[2-[(2-oxopropylamino)methyl]-5-phenylmethoxyphenoxy]propanoate?
benzyl 2-methyl-2-[2-[(2-oxopropylamino)methyl]-5-phenylmethoxyphenoxy]propanoate has a molecular weight of 461.56 g/mol, XLogP of 4.84, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-2-[2-[(2-oxopropylamino)methyl]-5-phenylmethoxyphenoxy]propanoate is sourced from PubChem (CID 59897844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).