2,2,2-trichloroethyl N-benzyl-N-(3-phenylpropyl)carbamate

C19H20Cl3NO2 — CID 102476943

IUPAC2,2,2-trichloroethyl N-benzyl-N-(3-phenylpropyl)carbamate
SMILESO=C(OCC(Cl)(Cl)Cl)N(CCCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H20Cl3NO2/c20-19(21,22)15-25-18(24)23(14-17-10-5-2-6-11-17)13-7-12-16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2
InChIKeyLHGWSINWUHXKPT-UHFFFAOYSA-N
MW400.73 g/mol
LogP5.63
Rot. Bonds7

About 2,2,2-trichloroethyl N-benzyl-N-(3-phenylpropyl)carbamate

2,2,2-trichloroethyl N-benzyl-N-(3-phenylpropyl)carbamate (PubChem CID 102476943) has the molecular formula C19H20Cl3NO2 and a molecular weight of 400.73 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-benzyl-N-(3-phenylpropyl)carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-benzyl-N-(3-phenylpropyl)carbamate
PubChem CID102476943
Molecular FormulaC19H20Cl3NO2
Molecular Weight400.73 g/mol
Exact Mass399.06
IUPAC Name2,2,2-trichloroethyl N-benzyl-N-(3-phenylpropyl)carbamate
SMILESO=C(OCC(Cl)(Cl)Cl)N(CCCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H20Cl3NO2/c20-19(21,22)15-25-18(24)23(14-17-10-5-2-6-11-17)13-7-12-16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2
InChIKeyLHGWSINWUHXKPT-UHFFFAOYSA-N
XLogP5.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.73
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
2-amino-N-benzyl-N-(3-hydroxypropyl)acetamide
CID 139387164
1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate
CID 68795649
2,2,2-trichloroethyl N-methoxy-N-phenylcarbamate
CID 132518639
(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid
CID 154345097
2,2,2-trichloroethyl N-[(N-benzylanilino)methyl]carbamate
CID 162411860
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
nitro N-benzyl-N-(2-phenylethyl)carbamate
CID 175602568
2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-(2-hydroxyethyl)carbamic acid
CID 18423744
methyl (2S)-2-amino-5-[phenylmethoxy(2,2,2-trichloroethoxycarbonyl)amino]pentanoate
CID 14780277
N-benzyl-3-phenyl-N-(2-phenylethyl)propanamide
CID 42775856
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-benzyl-N-(3-phenylpropyl)carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-benzyl-N-(3-phenylpropyl)carbamate (CID 102476943) is 2,2,2-trichloroethyl N-benzyl-N-(3-phenylpropyl)carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-benzyl-N-(3-phenylpropyl)carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-benzyl-N-(3-phenylpropyl)carbamate is O=C(OCC(Cl)(Cl)Cl)N(CCCc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2,2,2-trichloroethyl N-benzyl-N-(3-phenylpropyl)carbamate?
The InChIKey is LHGWSINWUHXKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl3NO2/c20-19(21,22)15-25-18(24)23(14-17-10-5-2-6-11-17)13-7-12-16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2.
What are the key properties of 2,2,2-trichloroethyl N-benzyl-N-(3-phenylpropyl)carbamate?
2,2,2-trichloroethyl N-benzyl-N-(3-phenylpropyl)carbamate has a molecular weight of 400.73 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-benzyl-N-(3-phenylpropyl)carbamate is sourced from PubChem (CID 102476943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).