[4-(4-chlorophenyl)phenyl] N-[2-(3-bromo-2-methyl-4-pyrrolidin-1-ylphenyl)ethyl]carbamate

C26H26BrClN2O2 — CID 91339855

IUPAC[4-(4-chlorophenyl)phenyl] N-[2-(3-bromo-2-methyl-4-pyrrolidin-1-ylphenyl)ethyl]carbamate
SMILESCc1c(CCNC(=O)Oc2ccc(-c3ccc(Cl)cc3)cc2)ccc(N2CCCC2)c1Br
InChIInChI=1S/C26H26BrClN2O2/c1-18-19(8-13-24(25(18)27)30-16-2-3-17-30)14-15-29-26(31)32-23-11-6-21(7-12-23)20-4-9-22(28)10-5-20/h4-13H,2-3,14-17H2,1H3,(H,29,31)
InChIKeyLFVJNGICZMTIHE-UHFFFAOYSA-N
MW513.86 g/mol
LogP7.01
Rot. Bonds6

About [4-(4-chlorophenyl)phenyl] N-[2-(3-bromo-2-methyl-4-pyrrolidin-1-ylphenyl)ethyl]carbamate

[4-(4-chlorophenyl)phenyl] N-[2-(3-bromo-2-methyl-4-pyrrolidin-1-ylphenyl)ethyl]carbamate (PubChem CID 91339855) has the molecular formula C26H26BrClN2O2 and a molecular weight of 513.86 g/mol. Its IUPAC name is [4-(4-chlorophenyl)phenyl] N-[2-(3-bromo-2-methyl-4-pyrrolidin-1-ylphenyl)ethyl]carbamate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)phenyl] N-[2-(3-bromo-2-methyl-4-pyrrolidin-1-ylphenyl)ethyl]carbamate
PubChem CID91339855
Molecular FormulaC26H26BrClN2O2
Molecular Weight513.86 g/mol
Exact Mass512.09
IUPAC Name[4-(4-chlorophenyl)phenyl] N-[2-(3-bromo-2-methyl-4-pyrrolidin-1-ylphenyl)ethyl]carbamate
SMILESCc1c(CCNC(=O)Oc2ccc(-c3ccc(Cl)cc3)cc2)ccc(N2CCCC2)c1Br
InChIInChI=1S/C26H26BrClN2O2/c1-18-19(8-13-24(25(18)27)30-16-2-3-17-30)14-15-29-26(31)32-23-11-6-21(7-12-23)20-4-9-22(28)10-5-20/h4-13H,2-3,14-17H2,1H3,(H,29,31)
InChIKeyLFVJNGICZMTIHE-UHFFFAOYSA-N
XLogP7.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.86
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-chlorophenyl)phenyl] N-[2-[2-bromo-4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 90846641
[4-(4-bromophenyl)phenyl] N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]carbamate
CID 90758353
[4-(4-chlorophenyl)phenyl] N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 91518898
tert-butyl N-[2-(2-pyrrolidin-1-ylphenyl)ethyl]carbamate
CID 39869621
tert-butyl N-[2-(5-amino-2-pyrrolidin-1-ylphenyl)ethyl]carbamate
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[5-[2-(4-methylpiperazin-1-yl)phenyl]furan-2-yl] N-[2-(4-chlorophenyl)ethyl]carbamate
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CID 8587776

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)phenyl] N-[2-(3-bromo-2-methyl-4-pyrrolidin-1-ylphenyl)ethyl]carbamate?
The IUPAC name of [4-(4-chlorophenyl)phenyl] N-[2-(3-bromo-2-methyl-4-pyrrolidin-1-ylphenyl)ethyl]carbamate (CID 91339855) is [4-(4-chlorophenyl)phenyl] N-[2-(3-bromo-2-methyl-4-pyrrolidin-1-ylphenyl)ethyl]carbamate.
What is the SMILES notation for [4-(4-chlorophenyl)phenyl] N-[2-(3-bromo-2-methyl-4-pyrrolidin-1-ylphenyl)ethyl]carbamate?
The canonical SMILES for [4-(4-chlorophenyl)phenyl] N-[2-(3-bromo-2-methyl-4-pyrrolidin-1-ylphenyl)ethyl]carbamate is Cc1c(CCNC(=O)Oc2ccc(-c3ccc(Cl)cc3)cc2)ccc(N2CCCC2)c1Br.
What is the InChIKey of [4-(4-chlorophenyl)phenyl] N-[2-(3-bromo-2-methyl-4-pyrrolidin-1-ylphenyl)ethyl]carbamate?
The InChIKey is LFVJNGICZMTIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrClN2O2/c1-18-19(8-13-24(25(18)27)30-16-2-3-17-30)14-15-29-26(31)32-23-11-6-21(7-12-23)20-4-9-22(28)10-5-20/h4-13H,2-3,14-17H2,1H3,(H,29,31).
What are the key properties of [4-(4-chlorophenyl)phenyl] N-[2-(3-bromo-2-methyl-4-pyrrolidin-1-ylphenyl)ethyl]carbamate?
[4-(4-chlorophenyl)phenyl] N-[2-(3-bromo-2-methyl-4-pyrrolidin-1-ylphenyl)ethyl]carbamate has a molecular weight of 513.86 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)phenyl] N-[2-(3-bromo-2-methyl-4-pyrrolidin-1-ylphenyl)ethyl]carbamate is sourced from PubChem (CID 91339855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).