N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylcyclopentanecarboxamide

C22H29BrN2O — CID 4215416

IUPACN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylcyclopentanecarboxamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)C1CCCC1
InChIInChI=1S/C22H29BrN2O/c1-2-3-14-25(22(26)19-7-4-5-8-19)17-21-9-6-15-24(21)16-18-10-12-20(23)13-11-18/h6,9-13,15,19H,2-5,7-8,14,16-17H2,1H3
InChIKeyHUJXRFLMARTILI-UHFFFAOYSA-N
MW417.39 g/mol
LogP5.62
Rot. Bonds8

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylcyclopentanecarboxamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylcyclopentanecarboxamide (PubChem CID 4215416) has the molecular formula C22H29BrN2O and a molecular weight of 417.39 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylcyclopentanecarboxamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylcyclopentanecarboxamide
PubChem CID4215416
Molecular FormulaC22H29BrN2O
Molecular Weight417.39 g/mol
Exact Mass416.15
IUPAC NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylcyclopentanecarboxamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)C1CCCC1
InChIInChI=1S/C22H29BrN2O/c1-2-3-14-25(22(26)19-7-4-5-8-19)17-21-9-6-15-24(21)16-18-10-12-20(23)13-11-18/h6,9-13,15,19H,2-5,7-8,14,16-17H2,1H3
InChIKeyHUJXRFLMARTILI-UHFFFAOYSA-N
XLogP5.62
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.39
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylcyclopentanecarboxamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylcyclopentanecarboxamide (CID 4215416) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylcyclopentanecarboxamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylcyclopentanecarboxamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylcyclopentanecarboxamide is CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)C1CCCC1.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylcyclopentanecarboxamide?
The InChIKey is HUJXRFLMARTILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O/c1-2-3-14-25(22(26)19-7-4-5-8-19)17-21-9-6-15-24(21)16-18-10-12-20(23)13-11-18/h6,9-13,15,19H,2-5,7-8,14,16-17H2,1H3.
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylcyclopentanecarboxamide?
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylcyclopentanecarboxamide has a molecular weight of 417.39 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylcyclopentanecarboxamide is sourced from PubChem (CID 4215416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).