[(1R)-1-(2-chlorophenyl)ethyl] N-[(E)-1-(4-bromophenyl)-3-imino-1-methoxybut-1-en-2-yl]carbamate

C20H20BrClN2O3 — CID 89411992

IUPAC[(1R)-1-(2-chlorophenyl)ethyl] N-[(E)-1-(4-bromophenyl)-3-imino-1-methoxybut-1-en-2-yl]carbamate
SMILES[H]/N=C(C)/C(NC(=O)O[C@H](C)c1ccccc1Cl)=C(\OC)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrClN2O3/c1-12(23)18(19(26-3)14-8-10-15(21)11-9-14)24-20(25)27-13(2)16-6-4-5-7-17(16)22/h4-11,13,23H,1-3H3,(H,24,25)/b19-18+,23-12+/t13-/m1/s1
InChIKeyNVYHUXCHETVAFU-HENAJYKKSA-N
MW451.75 g/mol
LogP5.94
Rot. Bonds6

About [(1R)-1-(2-chlorophenyl)ethyl] N-[(E)-1-(4-bromophenyl)-3-imino-1-methoxybut-1-en-2-yl]carbamate

[(1R)-1-(2-chlorophenyl)ethyl] N-[(E)-1-(4-bromophenyl)-3-imino-1-methoxybut-1-en-2-yl]carbamate (PubChem CID 89411992) has the molecular formula C20H20BrClN2O3 and a molecular weight of 451.75 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] N-[(E)-1-(4-bromophenyl)-3-imino-1-methoxybut-1-en-2-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl] N-[(E)-1-(4-bromophenyl)-3-imino-1-methoxybut-1-en-2-yl]carbamate
PubChem CID89411992
Molecular FormulaC20H20BrClN2O3
Molecular Weight451.75 g/mol
Exact Mass450.03
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl] N-[(E)-1-(4-bromophenyl)-3-imino-1-methoxybut-1-en-2-yl]carbamate
SMILES[H]/N=C(C)/C(NC(=O)O[C@H](C)c1ccccc1Cl)=C(\OC)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrClN2O3/c1-12(23)18(19(26-3)14-8-10-15(21)11-9-14)24-20(25)27-13(2)16-6-4-5-7-17(16)22/h4-11,13,23H,1-3H3,(H,24,25)/b19-18+,23-12+/t13-/m1/s1
InChIKeyNVYHUXCHETVAFU-HENAJYKKSA-N
XLogP5.94
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.75
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[(E)-1-(4-bromophenyl)-3-imino-1-methoxybut-1-en-2-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[(E)-1-(4-bromophenyl)-3-imino-1-methoxybut-1-en-2-yl]carbamate (CID 89411992) is [(1R)-1-(2-chlorophenyl)ethyl] N-[(E)-1-(4-bromophenyl)-3-imino-1-methoxybut-1-en-2-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] N-[(E)-1-(4-bromophenyl)-3-imino-1-methoxybut-1-en-2-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] N-[(E)-1-(4-bromophenyl)-3-imino-1-methoxybut-1-en-2-yl]carbamate is [H]/N=C(C)/C(NC(=O)O[C@H](C)c1ccccc1Cl)=C(\OC)c1ccc(Br)cc1.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] N-[(E)-1-(4-bromophenyl)-3-imino-1-methoxybut-1-en-2-yl]carbamate?
The InChIKey is NVYHUXCHETVAFU-HENAJYKKSA-N. The full InChI is InChI=1S/C20H20BrClN2O3/c1-12(23)18(19(26-3)14-8-10-15(21)11-9-14)24-20(25)27-13(2)16-6-4-5-7-17(16)22/h4-11,13,23H,1-3H3,(H,24,25)/b19-18+,23-12+/t13-/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] N-[(E)-1-(4-bromophenyl)-3-imino-1-methoxybut-1-en-2-yl]carbamate?
[(1R)-1-(2-chlorophenyl)ethyl] N-[(E)-1-(4-bromophenyl)-3-imino-1-methoxybut-1-en-2-yl]carbamate has a molecular weight of 451.75 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl] N-[(E)-1-(4-bromophenyl)-3-imino-1-methoxybut-1-en-2-yl]carbamate is sourced from PubChem (CID 89411992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).