2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate

C17H21N3O4 — CID 54449181

IUPAC2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate
SMILESCC1=NC(C)=C(C(=O)OCCN)C(c2ccccc2C)C1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O4/c1-10-6-4-5-7-13(10)15-14(17(21)24-9-8-18)11(2)19-12(3)16(15)20(22)23/h4-7,15-16H,8-9,18H2,1-3H3
InChIKeyWTSLJYYFJPCQLJ-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.97
Rot. Bonds5

About 2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate

2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate (PubChem CID 54449181) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Name2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate
PubChem CID54449181
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate
SMILESCC1=NC(C)=C(C(=O)OCCN)C(c2ccccc2C)C1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O4/c1-10-6-4-5-7-13(10)15-14(17(21)24-9-8-18)11(2)19-12(3)16(15)20(22)23/h4-7,15-16H,8-9,18H2,1-3H3
InChIKeyWTSLJYYFJPCQLJ-UHFFFAOYSA-N
XLogP1.97
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54120581
methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 90988130
2-acetylsulfanylethyl 2,6-dimethyl-4-(3-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54462190
2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54175361
methyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 123923971
4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid
CID 54235075
5-O-[2-(2-aminoethoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54324266
1-phenylpropyl 2,6-dimethyl-3-nitro-4-thieno[3,2-c]pyridin-3-yl-3,4-dihydropyridine-5-carboxylate
CID 57184675
1-[(4S)-5-acetyl-2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridin-3-yl]ethanone
CID 6967168
2-methyl-3-nitro-3,4-dihydroquinolin-4-amine
CID 178085206
[[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)benzoyl]amino] 2,6-dimethyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 56999123
5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54327138

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of 2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate (CID 54449181) is 2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for 2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for 2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate is CC1=NC(C)=C(C(=O)OCCN)C(c2ccccc2C)C1[N+](=O)[O-].
What is the InChIKey of 2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate?
The InChIKey is WTSLJYYFJPCQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-10-6-4-5-7-13(10)15-14(17(21)24-9-8-18)11(2)19-12(3)16(15)20(22)23/h4-7,15-16H,8-9,18H2,1-3H3.
What are the key properties of 2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate?
2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 54449181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).