N-(3-aminobutyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride

C17H23BrClN3O — CID 119497634

IUPACN-(3-aminobutyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)NCCC(C)N)c(C)n1-c1ccccc1Br.Cl
InChIInChI=1S/C17H22BrN3O.ClH/c1-11(19)8-9-20-17(22)14-10-12(2)21(13(14)3)16-7-5-4-6-15(16)18;/h4-7,10-11H,8-9,19H2,1-3H3,(H,20,22);1H
InChIKeyPIPLBBDMSGCSBX-UHFFFAOYSA-N
MW400.75 g/mol
LogP3.75
Rot. Bonds5

About N-(3-aminobutyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride

N-(3-aminobutyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride (PubChem CID 119497634) has the molecular formula C17H23BrClN3O and a molecular weight of 400.75 g/mol. Its IUPAC name is N-(3-aminobutyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
PubChem CID119497634
Molecular FormulaC17H23BrClN3O
Molecular Weight400.75 g/mol
Exact Mass399.07
IUPAC NameN-(3-aminobutyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)NCCC(C)N)c(C)n1-c1ccccc1Br.Cl
InChIInChI=1S/C17H22BrN3O.ClH/c1-11(19)8-9-20-17(22)14-10-12(2)21(13(14)3)16-7-5-4-6-15(16)18;/h4-7,10-11H,8-9,19H2,1-3H3,(H,20,22);1H
InChIKeyPIPLBBDMSGCSBX-UHFFFAOYSA-N
XLogP3.75
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.75
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 119384070
N-(1-aminopropan-2-yl)-1-(2-bromophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 119583586
N-(3-aminobutyl)-2-bromo-5-fluorobenzamide;hydrochloride
CID 119499518
N-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
CID 167775581
1-(2-bromophenyl)-N,2,5-trimethyl-N-[(2R)-1-methylsulfonylpropan-2-yl]pyrrole-3-carboxamide
CID 99807299
N-(3-aminobutyl)-3-bromo-4-methylbenzamide
CID 81476590
3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid
CID 155969519
(4-aminopiperidin-1-yl)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119375203
N-(3-aminobutyl)-2,4-dimethylbenzamide
CID 63254051
2-bromo-5-methyl-N-(3-phenylbutyl)benzamide
CID 80999630
2-bromo-N-(3-bromobutyl)-5-methylbenzamide
CID 114312710
N-(3-aminobutyl)-5-bromothiophene-2-carboxamide;hydrochloride
CID 119498604

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride (CID 119497634) is N-(3-aminobutyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride is Cc1cc(C(=O)NCCC(C)N)c(C)n1-c1ccccc1Br.Cl.
What is the InChIKey of N-(3-aminobutyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride?
The InChIKey is PIPLBBDMSGCSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O.ClH/c1-11(19)8-9-20-17(22)14-10-12(2)21(13(14)3)16-7-5-4-6-15(16)18;/h4-7,10-11H,8-9,19H2,1-3H3,(H,20,22);1H.
What are the key properties of N-(3-aminobutyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride?
N-(3-aminobutyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride has a molecular weight of 400.75 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119497634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).