2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride

C17H24ClN3O — CID 119502830

IUPAC2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1cc(C)n(-c2cccc(C)c2)c1C.Cl
InChIInChI=1S/C17H23N3O.ClH/c1-12-6-5-7-15(10-12)20-13(2)11-16(14(20)3)17(21)19-9-8-18-4;/h5-7,10-11,18H,8-9H2,1-4H3,(H,19,21);1H
InChIKeyCCPKCCATHWDVRZ-UHFFFAOYSA-N
MW321.85 g/mol
LogP2.77
Rot. Bonds5

About 2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride

2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride (PubChem CID 119502830) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is 2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride
PubChem CID119502830
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1cc(C)n(-c2cccc(C)c2)c1C.Cl
InChIInChI=1S/C17H23N3O.ClH/c1-12-6-5-7-15(10-12)20-13(2)11-16(14(20)3)17(21)19-9-8-18-4;/h5-7,10-11,18H,8-9H2,1-4H3,(H,19,21);1H
InChIKeyCCPKCCATHWDVRZ-UHFFFAOYSA-N
XLogP2.77
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide
CID 119503745
N-(2-amino-2-methylpropyl)-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride
CID 119628984
1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride
CID 119502796
1-(4-bromophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide
CID 119503905
2,5-dimethyl-1-(3-methylphenyl)-N-(2-piperazin-1-ylethyl)pyrrole-3-carboxamide
CID 119447744
2,5-dimethyl-1-(3-methylphenyl)-N-(4-methylphenyl)pyrrole-3-carboxamide
CID 2423054
2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid
CID 2339295
N-[[2-(methoxymethyl)phenyl]methyl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 55592812
N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 120507388
1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride
CID 119432577
2,5-dimethyl-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119502208
5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid
CID 119235006

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride?
The IUPAC name of 2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride (CID 119502830) is 2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride.
What is the SMILES notation for 2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride?
The canonical SMILES for 2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride is CNCCNC(=O)c1cc(C)n(-c2cccc(C)c2)c1C.Cl.
What is the InChIKey of 2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride?
The InChIKey is CCPKCCATHWDVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O.ClH/c1-12-6-5-7-15(10-12)20-13(2)11-16(14(20)3)17(21)19-9-8-18-4;/h5-7,10-11,18H,8-9H2,1-4H3,(H,19,21);1H.
What are the key properties of 2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride?
2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride has a molecular weight of 321.85 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119502830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).