tert-butyl N-(2-acetamidoethyl)-N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]carbamate

C22H26BrClN2O3 — CID 156559858

IUPACtert-butyl N-(2-acetamidoethyl)-N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]carbamate
SMILESCC(=O)NCCN(Cc1ccc(-c2cccc(Br)c2Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26BrClN2O3/c1-15(27)25-12-13-26(21(28)29-22(2,3)4)14-16-8-10-17(11-9-16)18-6-5-7-19(23)20(18)24/h5-11H,12-14H2,1-4H3,(H,25,27)
InChIKeyANEFKMFSGVPWHD-UHFFFAOYSA-N
MW481.82 g/mol
LogP5.64
Rot. Bonds6

About tert-butyl N-(2-acetamidoethyl)-N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]carbamate

tert-butyl N-(2-acetamidoethyl)-N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]carbamate (PubChem CID 156559858) has the molecular formula C22H26BrClN2O3 and a molecular weight of 481.82 g/mol. Its IUPAC name is tert-butyl N-(2-acetamidoethyl)-N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-acetamidoethyl)-N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]carbamate
PubChem CID156559858
Molecular FormulaC22H26BrClN2O3
Molecular Weight481.82 g/mol
Exact Mass480.08
IUPAC Nametert-butyl N-(2-acetamidoethyl)-N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]carbamate
SMILESCC(=O)NCCN(Cc1ccc(-c2cccc(Br)c2Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26BrClN2O3/c1-15(27)25-12-13-26(21(28)29-22(2,3)4)14-16-8-10-17(11-9-16)18-6-5-7-19(23)20(18)24/h5-11H,12-14H2,1-4H3,(H,25,27)
InChIKeyANEFKMFSGVPWHD-UHFFFAOYSA-N
XLogP5.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.82
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-acetamidoethyl)-N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(2-acetamidoethyl)-N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]carbamate (CID 156559858) is tert-butyl N-(2-acetamidoethyl)-N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-acetamidoethyl)-N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(2-acetamidoethyl)-N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]carbamate is CC(=O)NCCN(Cc1ccc(-c2cccc(Br)c2Cl)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-acetamidoethyl)-N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]carbamate?
The InChIKey is ANEFKMFSGVPWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClN2O3/c1-15(27)25-12-13-26(21(28)29-22(2,3)4)14-16-8-10-17(11-9-16)18-6-5-7-19(23)20(18)24/h5-11H,12-14H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl N-(2-acetamidoethyl)-N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]carbamate?
tert-butyl N-(2-acetamidoethyl)-N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]carbamate has a molecular weight of 481.82 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-acetamidoethyl)-N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]carbamate is sourced from PubChem (CID 156559858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).