tert-butyl N-(2-chlorophenyl)-N-[(E)-1-phenylprop-1-enyl]carbamate

C20H22ClNO2 — CID 25187149

IUPACtert-butyl N-(2-chlorophenyl)-N-[(E)-1-phenylprop-1-enyl]carbamate
SMILESC/C=C(\c1ccccc1)N(C(=O)OC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C20H22ClNO2/c1-5-17(15-11-7-6-8-12-15)22(19(23)24-20(2,3)4)18-14-10-9-13-16(18)21/h5-14H,1-4H3/b17-5+
InChIKeyIBWCHDQLTQAWMB-YAXRCOADSA-N
MW343.85 g/mol
LogP6.14
Rot. Bonds3

About tert-butyl N-(2-chlorophenyl)-N-[(E)-1-phenylprop-1-enyl]carbamate

tert-butyl N-(2-chlorophenyl)-N-[(E)-1-phenylprop-1-enyl]carbamate (PubChem CID 25187149) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is tert-butyl N-(2-chlorophenyl)-N-[(E)-1-phenylprop-1-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chlorophenyl)-N-[(E)-1-phenylprop-1-enyl]carbamate
PubChem CID25187149
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Nametert-butyl N-(2-chlorophenyl)-N-[(E)-1-phenylprop-1-enyl]carbamate
SMILESC/C=C(\c1ccccc1)N(C(=O)OC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C20H22ClNO2/c1-5-17(15-11-7-6-8-12-15)22(19(23)24-20(2,3)4)18-14-10-9-13-16(18)21/h5-14H,1-4H3/b17-5+
InChIKeyIBWCHDQLTQAWMB-YAXRCOADSA-N
XLogP6.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.85
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chlorophenyl)-N-[(E)-1-phenylprop-1-enyl]carbamate?
The IUPAC name of tert-butyl N-(2-chlorophenyl)-N-[(E)-1-phenylprop-1-enyl]carbamate (CID 25187149) is tert-butyl N-(2-chlorophenyl)-N-[(E)-1-phenylprop-1-enyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-chlorophenyl)-N-[(E)-1-phenylprop-1-enyl]carbamate?
The canonical SMILES for tert-butyl N-(2-chlorophenyl)-N-[(E)-1-phenylprop-1-enyl]carbamate is C/C=C(\c1ccccc1)N(C(=O)OC(C)(C)C)c1ccccc1Cl.
What is the InChIKey of tert-butyl N-(2-chlorophenyl)-N-[(E)-1-phenylprop-1-enyl]carbamate?
The InChIKey is IBWCHDQLTQAWMB-YAXRCOADSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-5-17(15-11-7-6-8-12-15)22(19(23)24-20(2,3)4)18-14-10-9-13-16(18)21/h5-14H,1-4H3/b17-5+.
What are the key properties of tert-butyl N-(2-chlorophenyl)-N-[(E)-1-phenylprop-1-enyl]carbamate?
tert-butyl N-(2-chlorophenyl)-N-[(E)-1-phenylprop-1-enyl]carbamate has a molecular weight of 343.85 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chlorophenyl)-N-[(E)-1-phenylprop-1-enyl]carbamate is sourced from PubChem (CID 25187149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).