phenyl N-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-N-ethylcarbamate

C22H29NO4 — CID 58078960

IUPACphenyl N-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-N-ethylcarbamate
SMILESCCC(C)c1ccc(OC(C)OCN(CC)C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C22H29NO4/c1-5-17(3)19-12-14-21(15-13-19)26-18(4)25-16-23(6-2)22(24)27-20-10-8-7-9-11-20/h7-15,17-18H,5-6,16H2,1-4H3
InChIKeyVPHKDWMTUYSEQB-UHFFFAOYSA-N
MW371.48 g/mol
LogP5.42
Rot. Bonds9

About phenyl N-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-N-ethylcarbamate

phenyl N-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-N-ethylcarbamate (PubChem CID 58078960) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is phenyl N-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-N-ethylcarbamate.

Molecular Properties

Compound Namephenyl N-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-N-ethylcarbamate
PubChem CID58078960
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Namephenyl N-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-N-ethylcarbamate
SMILESCCC(C)c1ccc(OC(C)OCN(CC)C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C22H29NO4/c1-5-17(3)19-12-14-21(15-13-19)26-18(4)25-16-23(6-2)22(24)27-20-10-8-7-9-11-20/h7-15,17-18H,5-6,16H2,1-4H3
InChIKeyVPHKDWMTUYSEQB-UHFFFAOYSA-N
XLogP5.42
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4-benzylphenyl) N,N-diethylcarbamate
CID 22414998
1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene
CID 21363315
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate
CID 91394144
3-[ethyl(phenoxycarbonyl)amino]-2-methylpropanoic acid
CID 62827922
methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate
CID 123881424
1-butan-2-yl-4-(1-butoxyethoxy)benzene
CID 18739256
1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
CID 59687778
1-butan-2-yl-4-(1-phenylethoxy)benzene
CID 58079027
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
1-butan-2-yl-4-[1-[2-(4-methoxyphenyl)ethoxy]ethoxy]benzene
CID 58079015
(3R)-3-(4-butan-2-ylphenoxy)butanoic acid
CID 107663488
4-N-(4-butan-2-ylphenyl)-4-N-(4-methoxyphenyl)-1-N,1-N-diphenylbenzene-1,4-diamine
CID 122451360

Frequently Asked Questions

What is the IUPAC name of phenyl N-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-N-ethylcarbamate?
The IUPAC name of phenyl N-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-N-ethylcarbamate (CID 58078960) is phenyl N-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-N-ethylcarbamate.
What is the SMILES notation for phenyl N-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-N-ethylcarbamate?
The canonical SMILES for phenyl N-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-N-ethylcarbamate is CCC(C)c1ccc(OC(C)OCN(CC)C(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl N-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-N-ethylcarbamate?
The InChIKey is VPHKDWMTUYSEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-5-17(3)19-12-14-21(15-13-19)26-18(4)25-16-23(6-2)22(24)27-20-10-8-7-9-11-20/h7-15,17-18H,5-6,16H2,1-4H3.
What are the key properties of phenyl N-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-N-ethylcarbamate?
phenyl N-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-N-ethylcarbamate has a molecular weight of 371.48 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-N-ethylcarbamate is sourced from PubChem (CID 58078960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).