(4-bromo-1-methylpyrrol-2-yl)-(2,5-diethylpiperazin-1-yl)methanone

C14H22BrN3O — CID 64978537

IUPAC(4-bromo-1-methylpyrrol-2-yl)-(2,5-diethylpiperazin-1-yl)methanone
SMILESCCC1CN(C(=O)c2cc(Br)cn2C)C(CC)CN1
InChIInChI=1S/C14H22BrN3O/c1-4-11-9-18(12(5-2)7-16-11)14(19)13-6-10(15)8-17(13)3/h6,8,11-12,16H,4-5,7,9H2,1-3H3
InChIKeyCGXSLFAKKCMXNV-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.39
Rot. Bonds3

About (4-bromo-1-methylpyrrol-2-yl)-(2,5-diethylpiperazin-1-yl)methanone

(4-bromo-1-methylpyrrol-2-yl)-(2,5-diethylpiperazin-1-yl)methanone (PubChem CID 64978537) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is (4-bromo-1-methylpyrrol-2-yl)-(2,5-diethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrrol-2-yl)-(2,5-diethylpiperazin-1-yl)methanone
PubChem CID64978537
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name(4-bromo-1-methylpyrrol-2-yl)-(2,5-diethylpiperazin-1-yl)methanone
SMILESCCC1CN(C(=O)c2cc(Br)cn2C)C(CC)CN1
InChIInChI=1S/C14H22BrN3O/c1-4-11-9-18(12(5-2)7-16-11)14(19)13-6-10(15)8-17(13)3/h6,8,11-12,16H,4-5,7,9H2,1-3H3
InChIKeyCGXSLFAKKCMXNV-UHFFFAOYSA-N
XLogP2.39
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrrol-2-yl)-(2,5-diethylpiperazin-1-yl)methanone?
The IUPAC name of (4-bromo-1-methylpyrrol-2-yl)-(2,5-diethylpiperazin-1-yl)methanone (CID 64978537) is (4-bromo-1-methylpyrrol-2-yl)-(2,5-diethylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-bromo-1-methylpyrrol-2-yl)-(2,5-diethylpiperazin-1-yl)methanone?
The canonical SMILES for (4-bromo-1-methylpyrrol-2-yl)-(2,5-diethylpiperazin-1-yl)methanone is CCC1CN(C(=O)c2cc(Br)cn2C)C(CC)CN1.
What is the InChIKey of (4-bromo-1-methylpyrrol-2-yl)-(2,5-diethylpiperazin-1-yl)methanone?
The InChIKey is CGXSLFAKKCMXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-4-11-9-18(12(5-2)7-16-11)14(19)13-6-10(15)8-17(13)3/h6,8,11-12,16H,4-5,7,9H2,1-3H3.
What are the key properties of (4-bromo-1-methylpyrrol-2-yl)-(2,5-diethylpiperazin-1-yl)methanone?
(4-bromo-1-methylpyrrol-2-yl)-(2,5-diethylpiperazin-1-yl)methanone has a molecular weight of 328.25 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrrol-2-yl)-(2,5-diethylpiperazin-1-yl)methanone is sourced from PubChem (CID 64978537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).