(1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride

C18H24ClN3O — CID 119401713

IUPAC(1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride
SMILESCc1cc(C(=O)N2CCNCC2)c(C)n1Cc1ccccc1.Cl
InChIInChI=1S/C18H23N3O.ClH/c1-14-12-17(18(22)20-10-8-19-9-11-20)15(2)21(14)13-16-6-4-3-5-7-16;/h3-7,12,19H,8-11,13H2,1-2H3;1H
InChIKeyOMSQIBWHMHFVOL-UHFFFAOYSA-N
MW333.86 g/mol
LogP2.62
Rot. Bonds3

About (1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride

(1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride (PubChem CID 119401713) has the molecular formula C18H24ClN3O and a molecular weight of 333.86 g/mol. Its IUPAC name is (1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name(1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride
PubChem CID119401713
Molecular FormulaC18H24ClN3O
Molecular Weight333.86 g/mol
Exact Mass333.16
IUPAC Name(1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride
SMILESCc1cc(C(=O)N2CCNCC2)c(C)n1Cc1ccccc1.Cl
InChIInChI=1S/C18H23N3O.ClH/c1-14-12-17(18(22)20-10-8-19-9-11-20)15(2)21(14)13-16-6-4-3-5-7-16;/h3-7,12,19H,8-11,13H2,1-2H3;1H
InChIKeyOMSQIBWHMHFVOL-UHFFFAOYSA-N
XLogP2.62
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-benzyl-2,5-dimethylpyrrol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78804333
[1-(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51286856
(1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110880506
(3-aminopiperidin-1-yl)-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone
CID 119379195
(1-benzyl-2,5-dimethylpyrrol-3-yl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124575161
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
(1-benzyl-2,5-dimethylpyrrol-3-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 112802805
[3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone
CID 119594525
1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 5311555
[2-(aminomethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride
CID 119467725
1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 29037309
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride?
The IUPAC name of (1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride (CID 119401713) is (1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride.
What is the SMILES notation for (1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride?
The canonical SMILES for (1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride is Cc1cc(C(=O)N2CCNCC2)c(C)n1Cc1ccccc1.Cl.
What is the InChIKey of (1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride?
The InChIKey is OMSQIBWHMHFVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O.ClH/c1-14-12-17(18(22)20-10-8-19-9-11-20)15(2)21(14)13-16-6-4-3-5-7-16;/h3-7,12,19H,8-11,13H2,1-2H3;1H.
What are the key properties of (1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride?
(1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 333.86 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 119401713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).