tert-butyl N-[2-[2-(3-ethylphenyl)-2-oxoethyl]-5-methoxyphenyl]carbamate

C22H27NO4 — CID 69097032

IUPACtert-butyl N-[2-[2-(3-ethylphenyl)-2-oxoethyl]-5-methoxyphenyl]carbamate
SMILESCCc1cccc(C(=O)Cc2ccc(OC)cc2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H27NO4/c1-6-15-8-7-9-17(12-15)20(24)13-16-10-11-18(26-5)14-19(16)23-21(25)27-22(2,3)4/h7-12,14H,6,13H2,1-5H3,(H,23,25)
InChIKeyPOAHSYJLXCYCGO-UHFFFAOYSA-N
MW369.46 g/mol
LogP5.03
Rot. Bonds6

About tert-butyl N-[2-[2-(3-ethylphenyl)-2-oxoethyl]-5-methoxyphenyl]carbamate

tert-butyl N-[2-[2-(3-ethylphenyl)-2-oxoethyl]-5-methoxyphenyl]carbamate (PubChem CID 69097032) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(3-ethylphenyl)-2-oxoethyl]-5-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(3-ethylphenyl)-2-oxoethyl]-5-methoxyphenyl]carbamate
PubChem CID69097032
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nametert-butyl N-[2-[2-(3-ethylphenyl)-2-oxoethyl]-5-methoxyphenyl]carbamate
SMILESCCc1cccc(C(=O)Cc2ccc(OC)cc2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H27NO4/c1-6-15-8-7-9-17(12-15)20(24)13-16-10-11-18(26-5)14-19(16)23-21(25)27-22(2,3)4/h7-12,14H,6,13H2,1-5H3,(H,23,25)
InChIKeyPOAHSYJLXCYCGO-UHFFFAOYSA-N
XLogP5.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(3-ethyl-2-oxopentyl)-5-methoxyphenyl]carbamate
CID 69097038
tert-butyl N-[4-methoxy-2-[3-(3-methylphenyl)propanoylamino]phenyl]carbamate
CID 60556997
tert-butyl N-[3-[(2-hydroxy-4-methoxyphenyl)methyl]phenyl]carbamate
CID 140869030
tert-butyl N-(6-methoxynaphthalen-1-yl)carbamate
CID 12843045
tert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate
CID 112748949
tert-butyl N-(4-methoxy-2-prop-1-en-2-ylphenyl)carbamate
CID 71540754
tert-butyl N-[2-[[3-(3-methoxyphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate
CID 144977386
tert-butyl N-[4-methoxy-2-(3-methylbutylamino)phenyl]carbamate
CID 107239683
tert-butyl N-[2-[[3-(hydroxymethyl)-5-methoxybenzoyl]amino]phenyl]carbamate
CID 67116705
tert-butyl N-[4-methoxy-2-[2-(1,3-oxazol-4-yl)-2-oxoethyl]phenyl]carbamate
CID 67684710
tert-butyl N-[2-(2-cyclopentyl-2-hydroxyethyl)-4-methoxyphenyl]carbamate
CID 67684676
N-(3-ethylphenyl)-3-methoxybenzamide
CID 896052

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(3-ethylphenyl)-2-oxoethyl]-5-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(3-ethylphenyl)-2-oxoethyl]-5-methoxyphenyl]carbamate (CID 69097032) is tert-butyl N-[2-[2-(3-ethylphenyl)-2-oxoethyl]-5-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(3-ethylphenyl)-2-oxoethyl]-5-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(3-ethylphenyl)-2-oxoethyl]-5-methoxyphenyl]carbamate is CCc1cccc(C(=O)Cc2ccc(OC)cc2NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[2-(3-ethylphenyl)-2-oxoethyl]-5-methoxyphenyl]carbamate?
The InChIKey is POAHSYJLXCYCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-6-15-8-7-9-17(12-15)20(24)13-16-10-11-18(26-5)14-19(16)23-21(25)27-22(2,3)4/h7-12,14H,6,13H2,1-5H3,(H,23,25).
What are the key properties of tert-butyl N-[2-[2-(3-ethylphenyl)-2-oxoethyl]-5-methoxyphenyl]carbamate?
tert-butyl N-[2-[2-(3-ethylphenyl)-2-oxoethyl]-5-methoxyphenyl]carbamate has a molecular weight of 369.46 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(3-ethylphenyl)-2-oxoethyl]-5-methoxyphenyl]carbamate is sourced from PubChem (CID 69097032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).