ethane;methyl 3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]benzoate

C27H40N2O3 — CID 90914269

IUPACethane;methyl 3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]benzoate
SMILESCC.CC.COC(=O)c1cccc(C2(c3ccc(C(=O)N(C)C)cc3)CCN(C)CC2)c1
InChIInChI=1S/C23H28N2O3.2C2H6/c1-24(2)21(26)17-8-10-19(11-9-17)23(12-14-25(3)15-13-23)20-7-5-6-18(16-20)22(27)28-4;2*1-2/h5-11,16H,12-15H2,1-4H3;2*1-2H3
InChIKeyJYPBYHCMYIXOJV-UHFFFAOYSA-N
MW440.63 g/mol
LogP5.24
Rot. Bonds4

About ethane;methyl 3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]benzoate

ethane;methyl 3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]benzoate (PubChem CID 90914269) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is ethane;methyl 3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]benzoate.

Molecular Properties

Compound Nameethane;methyl 3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]benzoate
PubChem CID90914269
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Nameethane;methyl 3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]benzoate
SMILESCC.CC.COC(=O)c1cccc(C2(c3ccc(C(=O)N(C)C)cc3)CCN(C)CC2)c1
InChIInChI=1S/C23H28N2O3.2C2H6/c1-24(2)21(26)17-8-10-19(11-9-17)23(12-14-25(3)15-13-23)20-7-5-6-18(16-20)22(27)28-4;2*1-2/h5-11,16H,12-15H2,1-4H3;2*1-2H3
InChIKeyJYPBYHCMYIXOJV-UHFFFAOYSA-N
XLogP5.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]benzamide;ethane
CID 91014030
3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]-N-methylbenzamide
CID 21307091
N,N-dimethyl-4-[4-methyl-1-(3-methylphenyl)cyclohexyl]benzamide
CID 21307110
methyl 1'-methylspiro[fluorene-9,4'-piperidine]-2-carboxylate
CID 23151716
methyl 3-(1-hydroxycyclopropyl)benzoate
CID 130756683
methyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate
CID 10320569
methyl 3-[1-(methylamino)cyclopropyl]benzoate
CID 155255680
dimethyl 4-[3-(dimethylcarbamoyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 174645212
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
methyl 3-(3-aminooxolan-3-yl)benzoate
CID 175421036
methyl 3-(3-fluoroazetidin-3-yl)benzoate;hydrochloride
CID 155821092
methyl 3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoate
CID 166172399

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]benzoate?
The IUPAC name of ethane;methyl 3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]benzoate (CID 90914269) is ethane;methyl 3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]benzoate.
What is the SMILES notation for ethane;methyl 3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]benzoate?
The canonical SMILES for ethane;methyl 3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]benzoate is CC.CC.COC(=O)c1cccc(C2(c3ccc(C(=O)N(C)C)cc3)CCN(C)CC2)c1.
What is the InChIKey of ethane;methyl 3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]benzoate?
The InChIKey is JYPBYHCMYIXOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3.2C2H6/c1-24(2)21(26)17-8-10-19(11-9-17)23(12-14-25(3)15-13-23)20-7-5-6-18(16-20)22(27)28-4;2*1-2/h5-11,16H,12-15H2,1-4H3;2*1-2H3.
What are the key properties of ethane;methyl 3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]benzoate?
ethane;methyl 3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]benzoate has a molecular weight of 440.63 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]benzoate is sourced from PubChem (CID 90914269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).