N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride

C16H21BrClN3O — CID 120508435

IUPACN-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)N[C@@H](C)CN)c(C)n1-c1cccc(Br)c1.Cl
InChIInChI=1S/C16H20BrN3O.ClH/c1-10(9-18)19-16(21)15-7-11(2)20(12(15)3)14-6-4-5-13(17)8-14;/h4-8,10H,9,18H2,1-3H3,(H,19,21);1H/t10-;/m0./s1
InChIKeyAUXMGJCWEVAONI-PPHPATTJSA-N
MW386.72 g/mol
LogP3.36
Rot. Bonds4

About N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride

N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride (PubChem CID 120508435) has the molecular formula C16H21BrClN3O and a molecular weight of 386.72 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
PubChem CID120508435
Molecular FormulaC16H21BrClN3O
Molecular Weight386.72 g/mol
Exact Mass385.06
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)N[C@@H](C)CN)c(C)n1-c1cccc(Br)c1.Cl
InChIInChI=1S/C16H20BrN3O.ClH/c1-10(9-18)19-16(21)15-7-11(2)20(12(15)3)14-6-4-5-13(17)8-14;/h4-8,10H,9,18H2,1-3H3,(H,19,21);1H/t10-;/m0./s1
InChIKeyAUXMGJCWEVAONI-PPHPATTJSA-N
XLogP3.36
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.72
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 120507388
N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 120505660
N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120509004
1-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 110900842
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2125349
N-[(2S)-1-aminopropan-2-yl]-4-bromo-2-methylbenzamide;hydrochloride
CID 120507967
1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 120946815
1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride
CID 119453392
1-(3-bromophenyl)-2,5-dimethyl-N-piperidin-4-ylpyrrole-3-carboxamide
CID 119389561
1-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 55912306
2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide
CID 60582355
1-(3-bromophenyl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 52708985

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride (CID 120508435) is N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride is Cc1cc(C(=O)N[C@@H](C)CN)c(C)n1-c1cccc(Br)c1.Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride?
The InChIKey is AUXMGJCWEVAONI-PPHPATTJSA-N. The full InChI is InChI=1S/C16H20BrN3O.ClH/c1-10(9-18)19-16(21)15-7-11(2)20(12(15)3)14-6-4-5-13(17)8-14;/h4-8,10H,9,18H2,1-3H3,(H,19,21);1H/t10-;/m0./s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride?
N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride has a molecular weight of 386.72 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 120508435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).