N-[2-(4-aminophenyl)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride

C19H23ClN4O2 — CID 119548480

IUPACN-[2-(4-aminophenyl)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride
SMILESCc1cc(-n2c(C)cc(C(=O)NCCc3ccc(N)cc3)c2C)no1.Cl
InChIInChI=1S/C19H22N4O2.ClH/c1-12-10-17(14(3)23(12)18-11-13(2)25-22-18)19(24)21-9-8-15-4-6-16(20)7-5-15;/h4-7,10-11H,8-9,20H2,1-3H3,(H,21,24);1H
InChIKeyVARXYYVWJQHWGE-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.37
Rot. Bonds5

About N-[2-(4-aminophenyl)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride

N-[2-(4-aminophenyl)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride (PubChem CID 119548480) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride
PubChem CID119548480
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC NameN-[2-(4-aminophenyl)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride
SMILESCc1cc(-n2c(C)cc(C(=O)NCCc3ccc(N)cc3)c2C)no1.Cl
InChIInChI=1S/C19H22N4O2.ClH/c1-12-10-17(14(3)23(12)18-11-13(2)25-22-18)19(24)21-9-8-15-4-6-16(20)7-5-15;/h4-7,10-11H,8-9,20H2,1-3H3,(H,21,24);1H
InChIKeyVARXYYVWJQHWGE-UHFFFAOYSA-N
XLogP3.37
TPSA86.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
CID 30186519
N-[[4-(ethylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
CID 78876617
2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[2-(4-propan-2-ylphenoxy)ethyl]pyrrole-3-carboxamide
CID 112829749
N-[2-(2,6-dimethylphenoxy)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
CID 78876067
N-[2-(4-aminophenyl)ethyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxamide
CID 119548699
N-[(2R)-2-(ethylamino)propyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride
CID 120650270
2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-phenylmethoxypyrrole-3-carboxamide
CID 32580386
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904842
2,5-dimethyl-N-(2-methylbutan-2-yl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
CID 86930292
2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrole-3-carboxamide
CID 78834719
2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-(piperidin-3-ylmethyl)pyrrole-3-carboxamide;hydrochloride
CID 119461980
prop-2-enyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
CID 78832442

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride (CID 119548480) is N-[2-(4-aminophenyl)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride is Cc1cc(-n2c(C)cc(C(=O)NCCc3ccc(N)cc3)c2C)no1.Cl.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride?
The InChIKey is VARXYYVWJQHWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2.ClH/c1-12-10-17(14(3)23(12)18-11-13(2)25-22-18)19(24)21-9-8-15-4-6-16(20)7-5-15;/h4-7,10-11H,8-9,20H2,1-3H3,(H,21,24);1H.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride?
N-[2-(4-aminophenyl)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride has a molecular weight of 374.87 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119548480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).