[(2S)-3-(2-methylphenoxy)-2-[(4-methylphenyl)carbamoyloxy]propyl] N-(4-methylphenyl)carbamate

C26H28N2O5 — CID 92836608

IUPAC[(2S)-3-(2-methylphenoxy)-2-[(4-methylphenyl)carbamoyloxy]propyl] N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)OC[C@H](COc2ccccc2C)OC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C26H28N2O5/c1-18-8-12-21(13-9-18)27-25(29)32-17-23(16-31-24-7-5-4-6-20(24)3)33-26(30)28-22-14-10-19(2)11-15-22/h4-15,23H,16-17H2,1-3H3,(H,27,29)(H,28,30)/t23-/m0/s1
InChIKeyJXVVANZVQFXXMP-QHCPKHFHSA-N
MW448.52 g/mol
LogP5.86
Rot. Bonds8

About [(2S)-3-(2-methylphenoxy)-2-[(4-methylphenyl)carbamoyloxy]propyl] N-(4-methylphenyl)carbamate

[(2S)-3-(2-methylphenoxy)-2-[(4-methylphenyl)carbamoyloxy]propyl] N-(4-methylphenyl)carbamate (PubChem CID 92836608) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is [(2S)-3-(2-methylphenoxy)-2-[(4-methylphenyl)carbamoyloxy]propyl] N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name[(2S)-3-(2-methylphenoxy)-2-[(4-methylphenyl)carbamoyloxy]propyl] N-(4-methylphenyl)carbamate
PubChem CID92836608
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name[(2S)-3-(2-methylphenoxy)-2-[(4-methylphenyl)carbamoyloxy]propyl] N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)OC[C@H](COc2ccccc2C)OC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C26H28N2O5/c1-18-8-12-21(13-9-18)27-25(29)32-17-23(16-31-24-7-5-4-6-20(24)3)33-26(30)28-22-14-10-19(2)11-15-22/h4-15,23H,16-17H2,1-3H3,(H,27,29)(H,28,30)/t23-/m0/s1
InChIKeyJXVVANZVQFXXMP-QHCPKHFHSA-N
XLogP5.86
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2-methylphenoxy)-2-[(4-methylphenyl)carbamoyloxy]propyl] N-(4-methylphenyl)carbamate
CID 4155350
1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 99643583
[(2R)-3-hexadecoxy-2-(phenylcarbamoyloxy)propyl] N-phenylcarbamate
CID 71586856
[(2R)-2,3-dimethylbutyl] N-(4-methylphenyl)carbamate;molecular hydrogen
CID 155739096
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
methyl 2-methyl-3-(2-methylphenoxy)propanoate
CID 43537668
[(1R)-1-(4-chlorophenyl)ethyl] N-(4-methylphenyl)carbamate
CID 2485585
[2-(phenylcarbamoyloxy)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl] N-phenylcarbamate
CID 24843342
[1-(3-methylbuta-1,3-dien-2-yloxy)-3-phenoxypropan-2-yl] N-[4-[[4-[[1-(3-methylbuta-1,3-dien-2-yloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate
CID 89215929
N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2-(4-methylphenyl)acetamide
CID 94623535
methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-(2-methylphenoxy)ethyl]azanium
CID 8588078
2-fluoro-3-(2-methylphenoxy)propanoic acid
CID 105451332

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(2-methylphenoxy)-2-[(4-methylphenyl)carbamoyloxy]propyl] N-(4-methylphenyl)carbamate?
The IUPAC name of [(2S)-3-(2-methylphenoxy)-2-[(4-methylphenyl)carbamoyloxy]propyl] N-(4-methylphenyl)carbamate (CID 92836608) is [(2S)-3-(2-methylphenoxy)-2-[(4-methylphenyl)carbamoyloxy]propyl] N-(4-methylphenyl)carbamate.
What is the SMILES notation for [(2S)-3-(2-methylphenoxy)-2-[(4-methylphenyl)carbamoyloxy]propyl] N-(4-methylphenyl)carbamate?
The canonical SMILES for [(2S)-3-(2-methylphenoxy)-2-[(4-methylphenyl)carbamoyloxy]propyl] N-(4-methylphenyl)carbamate is Cc1ccc(NC(=O)OC[C@H](COc2ccccc2C)OC(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of [(2S)-3-(2-methylphenoxy)-2-[(4-methylphenyl)carbamoyloxy]propyl] N-(4-methylphenyl)carbamate?
The InChIKey is JXVVANZVQFXXMP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-18-8-12-21(13-9-18)27-25(29)32-17-23(16-31-24-7-5-4-6-20(24)3)33-26(30)28-22-14-10-19(2)11-15-22/h4-15,23H,16-17H2,1-3H3,(H,27,29)(H,28,30)/t23-/m0/s1.
What are the key properties of [(2S)-3-(2-methylphenoxy)-2-[(4-methylphenyl)carbamoyloxy]propyl] N-(4-methylphenyl)carbamate?
[(2S)-3-(2-methylphenoxy)-2-[(4-methylphenyl)carbamoyloxy]propyl] N-(4-methylphenyl)carbamate has a molecular weight of 448.52 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(2-methylphenoxy)-2-[(4-methylphenyl)carbamoyloxy]propyl] N-(4-methylphenyl)carbamate is sourced from PubChem (CID 92836608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).