[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone

C18H22BrN3O — CID 119417851

IUPAC[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCNCC2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C18H22BrN3O/c1-13-11-17(18(23)21-9-4-7-20-8-10-21)14(2)22(13)16-6-3-5-15(19)12-16/h3,5-6,11-12,20H,4,7-10H2,1-2H3
InChIKeyBQBODDCRUHSRMK-UHFFFAOYSA-N
MW376.30 g/mol
LogP3.29
Rot. Bonds2

About [1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone

[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone (PubChem CID 119417851) has the molecular formula C18H22BrN3O and a molecular weight of 376.30 g/mol. Its IUPAC name is [1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone
PubChem CID119417851
Molecular FormulaC18H22BrN3O
Molecular Weight376.30 g/mol
Exact Mass375.09
IUPAC Name[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCNCC2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C18H22BrN3O/c1-13-11-17(18(23)21-9-4-7-20-8-10-21)14(2)22(13)16-6-3-5-15(19)12-16/h3,5-6,11-12,20H,4,7-10H2,1-2H3
InChIKeyBQBODDCRUHSRMK-UHFFFAOYSA-N
XLogP3.29
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119403147
1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119417104
[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563231
1-(3-bromophenyl)-2,5-dimethyl-N-piperidin-4-ylpyrrole-3-carboxamide
CID 119389561
[1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone
CID 119418755
(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 16771837
1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride
CID 119453392
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2125349
(5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone
CID 113265244
1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
CID 18071803
(4-bromo-2-methylphenyl)-piperazin-1-ylmethanone
CID 43629489
(2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 82547204

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone (CID 119417851) is [1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone is Cc1cc(C(=O)N2CCCNCC2)c(C)n1-c1cccc(Br)c1.
What is the InChIKey of [1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is BQBODDCRUHSRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O/c1-13-11-17(18(23)21-9-4-7-20-8-10-21)14(2)22(13)16-6-3-5-15(19)12-16/h3,5-6,11-12,20H,4,7-10H2,1-2H3.
What are the key properties of [1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone?
[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 376.30 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 119417851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).