ditert-butyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C25H34N2O5 — CID 3249136

IUPACditert-butyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC(=O)Nc1ccc(C2C(C(=O)OC(C)(C)C)=C(C)NC(C)=C2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H34N2O5/c1-14-19(22(29)31-24(4,5)6)21(17-10-12-18(13-11-17)27-16(3)28)20(15(2)26-14)23(30)32-25(7,8)9/h10-13,21,26H,1-9H3,(H,27,28)
InChIKeyXTVDHDUKUPHRKA-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.56
Rot. Bonds4

About ditert-butyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

ditert-butyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3249136) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is ditert-butyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID3249136
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Nameditert-butyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC(=O)Nc1ccc(C2C(C(=O)OC(C)(C)C)=C(C)NC(C)=C2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H34N2O5/c1-14-19(22(29)31-24(4,5)6)21(17-10-12-18(13-11-17)27-16(3)28)20(15(2)26-14)23(30)32-25(7,8)9/h10-13,21,26H,1-9H3,(H,27,28)
InChIKeyXTVDHDUKUPHRKA-UHFFFAOYSA-N
XLogP4.56
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46914021
ditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3402028
ditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3623197
ditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 143259739
4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid
CID 19176749
ethyl 4-(4-acetamidophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 156706097
diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963
ditert-butyl 2-methyl-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11411171
methanamine;N-(4-methylphenyl)acetamide
CID 142152295
tert-butyl 4-[(E)-2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate
CID 68957316
tert-butyl 4-[2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate
CID 68957317
tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 69442733

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of ditert-butyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 3249136) is ditert-butyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for ditert-butyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC(=O)Nc1ccc(C2C(C(=O)OC(C)(C)C)=C(C)NC(C)=C2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ditert-butyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XTVDHDUKUPHRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-14-19(22(29)31-24(4,5)6)21(17-10-12-18(13-11-17)27-16(3)28)20(15(2)26-14)23(30)32-25(7,8)9/h10-13,21,26H,1-9H3,(H,27,28).
What are the key properties of ditert-butyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
ditert-butyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 442.56 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3249136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).