(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium

C16H21N2O2+ — CID 6942339

IUPAC(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium
SMILESCCOC(=O)c1[nH]c(C)c(C[NH2+]c2ccccc2)c1C
InChIInChI=1S/C16H20N2O2/c1-4-20-16(19)15-11(2)14(12(3)18-15)10-17-13-8-6-5-7-9-13/h5-9,17-18H,4,10H2,1-3H3/p+1
InChIKeyJDDQVGQVUSCASW-UHFFFAOYSA-O
MW273.36 g/mol
LogP2.20
Rot. Bonds5

About (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium

(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium (PubChem CID 6942339) has the molecular formula C16H21N2O2+ and a molecular weight of 273.36 g/mol. Its IUPAC name is (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium.

Molecular Properties

Compound Name(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium
PubChem CID6942339
Molecular FormulaC16H21N2O2+
Molecular Weight273.36 g/mol
Exact Mass273.16
IUPAC Name(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium
SMILESCCOC(=O)c1[nH]c(C)c(C[NH2+]c2ccccc2)c1C
InChIInChI=1S/C16H20N2O2/c1-4-20-16(19)15-11(2)14(12(3)18-15)10-17-13-8-6-5-7-9-13/h5-9,17-18H,4,10H2,1-3H3/p+1
InChIKeyJDDQVGQVUSCASW-UHFFFAOYSA-O
XLogP2.20
TPSA58.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 778146
ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 53091552
ethyl 4-[(2-chloro-N-methylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 163198688
ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 86238468
ethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 46737020
benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate
CID 14056635
ethyl 3,5-dimethyl-4-[3-oxo-3-(2-phenylpropylamino)propyl]-1H-pyrrole-2-carboxylate
CID 50804186
ethyl 4-[[benzyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091623
ethyl 3,5-dimethyl-4-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-1H-pyrrole-2-carboxylate
CID 94082909
ethyl 3,5-dimethyl-4-[(3-methylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 53213788
ethyl 3,5-dimethyl-4-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate
CID 590700
ethyl 4-[[benzyl(2-phenoxypropanoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091641

Frequently Asked Questions

What is the IUPAC name of (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium?
The IUPAC name of (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium (CID 6942339) is (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium.
What is the SMILES notation for (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium?
The canonical SMILES for (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium is CCOC(=O)c1[nH]c(C)c(C[NH2+]c2ccccc2)c1C.
What is the InChIKey of (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium?
The InChIKey is JDDQVGQVUSCASW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N2O2/c1-4-20-16(19)15-11(2)14(12(3)18-15)10-17-13-8-6-5-7-9-13/h5-9,17-18H,4,10H2,1-3H3/p+1.
What are the key properties of (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium?
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium has a molecular weight of 273.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium is sourced from PubChem (CID 6942339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).