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

C18H22BrN3O — CID 119375203

IUPAC(4-aminopiperidin-1-yl)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCC(N)CC2)c(C)n1-c1ccccc1Br
InChIInChI=1S/C18H22BrN3O/c1-12-11-15(18(23)21-9-7-14(20)8-10-21)13(2)22(12)17-6-4-3-5-16(17)19/h3-6,11,14H,7-10,20H2,1-2H3
InChIKeyZLVCUYVHNZDXSL-UHFFFAOYSA-N
MW376.30 g/mol
LogP3.42
Rot. Bonds2

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

(4-aminopiperidin-1-yl)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methanone (PubChem CID 119375203) has the molecular formula C18H22BrN3O and a molecular weight of 376.30 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methanone
PubChem CID119375203
Molecular FormulaC18H22BrN3O
Molecular Weight376.30 g/mol
Exact Mass375.09
IUPAC Name(4-aminopiperidin-1-yl)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCC(N)CC2)c(C)n1-c1ccccc1Br
InChIInChI=1S/C18H22BrN3O/c1-12-11-15(18(23)21-9-7-14(20)8-10-21)13(2)22(12)17-6-4-3-5-16(17)19/h3-6,11,14H,7-10,20H2,1-2H3
InChIKeyZLVCUYVHNZDXSL-UHFFFAOYSA-N
XLogP3.42
TPSA51.26 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 ≤ 53.42
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

(4-aminopiperidin-1-yl)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone
CID 119372805
[(3R)-3-aminopyrrolidin-1-yl]-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methanone
CID 119413144
[(3R)-3-aminopyrrolidin-1-yl]-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methanone;hydrochloride
CID 119413143
(4-aminopiperidin-1-yl)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 119375625
[(3R)-3-aminopyrrolidin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 119412148
(4-aminopiperidin-1-yl)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
CID 119375051
(4-aminopiperidin-1-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride
CID 119375646
(4-aminopiperidin-1-yl)-(2-methylphenyl)methanone;hydrochloride
CID 119372796
(2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429806
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119412128
[(3S)-3-aminopyrrolidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]methanone
CID 124574472
N-(2-aminoethyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 119384070

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methanone?
The IUPAC name of (4-aminopiperidin-1-yl)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methanone (CID 119375203) is (4-aminopiperidin-1-yl)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methanone.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methanone?
The canonical SMILES for (4-aminopiperidin-1-yl)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methanone is Cc1cc(C(=O)N2CCC(N)CC2)c(C)n1-c1ccccc1Br.
What is the InChIKey of (4-aminopiperidin-1-yl)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methanone?
The InChIKey is ZLVCUYVHNZDXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O/c1-12-11-15(18(23)21-9-7-14(20)8-10-21)13(2)22(12)17-6-4-3-5-16(17)19/h3-6,11,14H,7-10,20H2,1-2H3.
What are the key properties of (4-aminopiperidin-1-yl)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methanone?
(4-aminopiperidin-1-yl)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methanone has a molecular weight of 376.30 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methanone is sourced from PubChem (CID 119375203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).