[4-(4-bromophenyl)phenyl] N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]carbamate

C26H27BrN2O2 — CID 90758353

IUPAC[4-(4-bromophenyl)phenyl] N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]carbamate
SMILESO=C(NCCc1ccc(CN2CCCC2)cc1)Oc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H27BrN2O2/c27-24-11-7-22(8-12-24)23-9-13-25(14-10-23)31-26(30)28-16-15-20-3-5-21(6-4-20)19-29-17-1-2-18-29/h3-14H,1-2,15-19H2,(H,28,30)
InChIKeyFPMYAXRNODTHQA-UHFFFAOYSA-N
MW479.42 g/mol
LogP6.04
Rot. Bonds7

About [4-(4-bromophenyl)phenyl] N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]carbamate

[4-(4-bromophenyl)phenyl] N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]carbamate (PubChem CID 90758353) has the molecular formula C26H27BrN2O2 and a molecular weight of 479.42 g/mol. Its IUPAC name is [4-(4-bromophenyl)phenyl] N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Name[4-(4-bromophenyl)phenyl] N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]carbamate
PubChem CID90758353
Molecular FormulaC26H27BrN2O2
Molecular Weight479.42 g/mol
Exact Mass478.13
IUPAC Name[4-(4-bromophenyl)phenyl] N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]carbamate
SMILESO=C(NCCc1ccc(CN2CCCC2)cc1)Oc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H27BrN2O2/c27-24-11-7-22(8-12-24)23-9-13-25(14-10-23)31-26(30)28-16-15-20-3-5-21(6-4-20)19-29-17-1-2-18-29/h3-14H,1-2,15-19H2,(H,28,30)
InChIKeyFPMYAXRNODTHQA-UHFFFAOYSA-N
XLogP6.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]acetamide
CID 142872622
[4-(4-chlorophenyl)phenyl] N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 91518898
4-(4-chlorophenyl)-N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]benzamide
CID 11743571
[4-(4-chlorophenyl)phenyl] N-[2-(3-bromo-2-methyl-4-pyrrolidin-1-ylphenyl)ethyl]carbamate
CID 91339855
2,2,2-trichloroethyl N-[2-(4-bromophenyl)ethyl]carbamate
CID 11188025
N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]butanamide
CID 69182329
N-[2-(4-chlorophenyl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 94773934
6-(4-methoxyphenyl)-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]pyridine-3-carboxamide
CID 23090893
(4-methylphenyl) N-(2-phenylethyl)carbamate
CID 10801006
N-hydroxy-6-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]hexanamide
CID 142052359
2-(4-methylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 38743222
4-bromo-N-[3-oxo-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propyl]benzamide
CID 41311410

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)phenyl] N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]carbamate?
The IUPAC name of [4-(4-bromophenyl)phenyl] N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]carbamate (CID 90758353) is [4-(4-bromophenyl)phenyl] N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for [4-(4-bromophenyl)phenyl] N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]carbamate?
The canonical SMILES for [4-(4-bromophenyl)phenyl] N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]carbamate is O=C(NCCc1ccc(CN2CCCC2)cc1)Oc1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of [4-(4-bromophenyl)phenyl] N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]carbamate?
The InChIKey is FPMYAXRNODTHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O2/c27-24-11-7-22(8-12-24)23-9-13-25(14-10-23)31-26(30)28-16-15-20-3-5-21(6-4-20)19-29-17-1-2-18-29/h3-14H,1-2,15-19H2,(H,28,30).
What are the key properties of [4-(4-bromophenyl)phenyl] N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]carbamate?
[4-(4-bromophenyl)phenyl] N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]carbamate has a molecular weight of 479.42 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)phenyl] N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 90758353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).