tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate

C18H20ClNO2 — CID 52904827

IUPACtert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClNO2/c1-18(2,3)22-17(21)20-12-13-4-6-14(7-5-13)15-8-10-16(19)11-9-15/h4-11H,12H2,1-3H3,(H,20,21)
InChIKeyLTHXMWXKPXREDW-UHFFFAOYSA-N
MW317.82 g/mol
LogP5.03
Rot. Bonds3

About tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate

tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate (PubChem CID 52904827) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
PubChem CID52904827
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Nametert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClNO2/c1-18(2,3)22-17(21)20-12-13-4-6-14(7-5-13)15-8-10-16(19)11-9-15/h4-11H,12H2,1-3H3,(H,20,21)
InChIKeyLTHXMWXKPXREDW-UHFFFAOYSA-N
XLogP5.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.82
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[[4-[2-(4-chlorophenyl)acetyl]phenyl]methyl]carbamate
CID 53407073
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate
CID 141329791
methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium
CID 87107169
methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate
CID 91382246
tert-butyl N-[2-[(4-chlorophenyl)methylamino]-2,3-dimethylbutyl]carbamate
CID 107252617
tert-butyl N-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl]carbamate
CID 91118872
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864604
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
tert-butyl 2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetate
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tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate
CID 134274886

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate (CID 52904827) is tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate?
The InChIKey is LTHXMWXKPXREDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2/c1-18(2,3)22-17(21)20-12-13-4-6-14(7-5-13)15-8-10-16(19)11-9-15/h4-11H,12H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate has a molecular weight of 317.82 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate is sourced from PubChem (CID 52904827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).