[(1R)-2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl] N-butylcarbamate

C15H20Cl3NO3 — CID 7036861

IUPAC[(1R)-2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H](c1ccc(OCC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H20Cl3NO3/c1-3-5-10-19-14(20)22-13(15(16,17)18)11-6-8-12(9-7-11)21-4-2/h6-9,13H,3-5,10H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeyOYNDYVBKHLBUNZ-CYBMUJFWSA-N
MW368.69 g/mol
LogP5.02
Rot. Bonds7

About [(1R)-2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl] N-butylcarbamate

[(1R)-2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl] N-butylcarbamate (PubChem CID 7036861) has the molecular formula C15H20Cl3NO3 and a molecular weight of 368.69 g/mol. Its IUPAC name is [(1R)-2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl] N-butylcarbamate.

Molecular Properties

Compound Name[(1R)-2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl] N-butylcarbamate
PubChem CID7036861
Molecular FormulaC15H20Cl3NO3
Molecular Weight368.69 g/mol
Exact Mass367.05
IUPAC Name[(1R)-2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H](c1ccc(OCC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H20Cl3NO3/c1-3-5-10-19-14(20)22-13(15(16,17)18)11-6-8-12(9-7-11)21-4-2/h6-9,13H,3-5,10H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeyOYNDYVBKHLBUNZ-CYBMUJFWSA-N
XLogP5.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.69
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4-ethoxyphenyl) N-[6-[(4-ethoxyphenoxy)carbonylamino]hexyl]carbamate
CID 67180754
N-(butylcarbamoyl)-2-(4-ethoxyphenoxy)acetamide
CID 9353681
N-butyl-2-(4-propan-2-ylphenoxy)acetamide
CID 17142930
N-decyl-4-ethoxybenzamide
CID 4123784
2-(4-ethoxyphenyl)-2-(pentylamino)acetic acid
CID 82344794
N-butyl-2-[4-[(1S)-1-hydroxyethyl]phenoxy]acetamide
CID 78931016
N-[2-(butylamino)-2-oxoethyl]-4-ethoxybenzamide
CID 34231237
N-butyl-2-[4-(1-hydroxyethyl)phenoxy]acetamide
CID 54956588
[4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate
CID 100978382
4-[[(2S)-2-aminopropanoyl]amino]-N-[1-(4-ethoxyphenyl)ethyl]butanamide
CID 119345046
2-(N-acetyl-4-ethoxyanilino)-N-butylacetamide
CID 113173852
1-butyl-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea
CID 40648111

Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl] N-butylcarbamate?
The IUPAC name of [(1R)-2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl] N-butylcarbamate (CID 7036861) is [(1R)-2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl] N-butylcarbamate.
What is the SMILES notation for [(1R)-2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl] N-butylcarbamate?
The canonical SMILES for [(1R)-2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl] N-butylcarbamate is CCCCNC(=O)O[C@H](c1ccc(OCC)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(1R)-2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl] N-butylcarbamate?
The InChIKey is OYNDYVBKHLBUNZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20Cl3NO3/c1-3-5-10-19-14(20)22-13(15(16,17)18)11-6-8-12(9-7-11)21-4-2/h6-9,13H,3-5,10H2,1-2H3,(H,19,20)/t13-/m1/s1.
What are the key properties of [(1R)-2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl] N-butylcarbamate?
[(1R)-2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl] N-butylcarbamate has a molecular weight of 368.69 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl] N-butylcarbamate is sourced from PubChem (CID 7036861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).