[1-methoxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate

C21H27NO3 — CID 123940919

IUPAC[1-methoxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate
SMILESCOC(c1ccccc1C)C(OC(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C21H27NO3/c1-15(2)19(20(24-4)18-13-9-8-10-16(18)3)25-21(23)22-14-17-11-6-5-7-12-17/h5-13,15,19-20H,14H2,1-4H3,(H,22,23)
InChIKeyRNVPAZVHZVUNQD-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.63
Rot. Bonds7

About [1-methoxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate

[1-methoxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate (PubChem CID 123940919) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is [1-methoxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[1-methoxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate
PubChem CID123940919
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name[1-methoxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate
SMILESCOC(c1ccccc1C)C(OC(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C21H27NO3/c1-15(2)19(20(24-4)18-13-9-8-10-16(18)3)25-21(23)22-14-17-11-6-5-7-12-17/h5-13,15,19-20H,14H2,1-4H3,(H,22,23)
InChIKeyRNVPAZVHZVUNQD-UHFFFAOYSA-N
XLogP4.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-hydroxy-1-(2-methylphenyl)propan-2-yl] N-benzylcarbamate
CID 123699873
[(2R)-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate
CID 144705783
[1-methoxy-1-(2-methylphenyl)propan-2-yl] N-propylcarbamate
CID 123214058
[2-[(1S,2S)-2-(benzylcarbamoyloxy)-1-methoxybutyl]phenyl]iodanium
CID 163720504
but-3-en-2-yl N-benzylcarbamate
CID 130012657
[1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-methylcarbamate
CID 123389134
(4-bromo-3-oxobutan-2-yl) N-benzylcarbamate
CID 123160195
benzene;ethyl N-benzylcarbamate
CID 67715166
[1-(2-aminoethylamino)-1-oxopropan-2-yl] N-benzylcarbamate
CID 162689535
(2S)-N-benzyl-2-[(R)-(2-methylphenyl)methylsulfinyl]propanamide
CID 95599295
methyl 3-(benzylamino)-2-methoxy-3-oxopropanoate
CID 121013025
[1-methoxy-1-(2-methylphenyl)propan-2-yl] N-hexan-3-ylcarbamate
CID 123694763

Frequently Asked Questions

What is the IUPAC name of [1-methoxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate?
The IUPAC name of [1-methoxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate (CID 123940919) is [1-methoxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate.
What is the SMILES notation for [1-methoxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate?
The canonical SMILES for [1-methoxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate is COC(c1ccccc1C)C(OC(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of [1-methoxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate?
The InChIKey is RNVPAZVHZVUNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-15(2)19(20(24-4)18-13-9-8-10-16(18)3)25-21(23)22-14-17-11-6-5-7-12-17/h5-13,15,19-20H,14H2,1-4H3,(H,22,23).
What are the key properties of [1-methoxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate?
[1-methoxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate has a molecular weight of 341.45 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methoxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate is sourced from PubChem (CID 123940919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).