N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide

C25H31ClN2O2 — CID 24759416

IUPACN-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide
SMILESCCc1ccccc1C(=O)NC(C(=O)N1CCC(c2ccc(Cl)cc2)CC1)C(C)C
InChIInChI=1S/C25H31ClN2O2/c1-4-18-7-5-6-8-22(18)24(29)27-23(17(2)3)25(30)28-15-13-20(14-16-28)19-9-11-21(26)12-10-19/h5-12,17,20,23H,4,13-16H2,1-3H3,(H,27,29)
InChIKeyXOJHZODSVIVZFO-UHFFFAOYSA-N
MW426.99 g/mol
LogP5.06
Rot. Bonds6

About N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide

N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide (PubChem CID 24759416) has the molecular formula C25H31ClN2O2 and a molecular weight of 426.99 g/mol. Its IUPAC name is N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide.

Molecular Properties

Compound NameN-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide
PubChem CID24759416
Molecular FormulaC25H31ClN2O2
Molecular Weight426.99 g/mol
Exact Mass426.21
IUPAC NameN-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide
SMILESCCc1ccccc1C(=O)NC(C(=O)N1CCC(c2ccc(Cl)cc2)CC1)C(C)C
InChIInChI=1S/C25H31ClN2O2/c1-4-18-7-5-6-8-22(18)24(29)27-23(17(2)3)25(30)28-15-13-20(14-16-28)19-9-11-21(26)12-10-19/h5-12,17,20,23H,4,13-16H2,1-3H3,(H,27,29)
InChIKeyXOJHZODSVIVZFO-UHFFFAOYSA-N
XLogP5.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.99
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-4-carboxamide
CID 24759741
1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[[(R)-(2-ethylphenyl)-hydroxymethyl]amino]-3-methylbutan-1-one
CID 122500287
[2-[2-[[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl] hypoiodite
CID 163737853
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methylphenyl)propanamide
CID 24758299
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(4-phenylphenyl)acetamide
CID 67299469
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,4,6-trimethylbenzamide;methane
CID 158727235
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopentanecarboxamide
CID 24759076
1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea
CID 67299403
[3-[[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] acetate
CID 67300181
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-phenylacetamide
CID 76725466
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 24759417
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide
CID 24758295

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide?
The IUPAC name of N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide (CID 24759416) is N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide.
What is the SMILES notation for N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide?
The canonical SMILES for N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide is CCc1ccccc1C(=O)NC(C(=O)N1CCC(c2ccc(Cl)cc2)CC1)C(C)C.
What is the InChIKey of N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide?
The InChIKey is XOJHZODSVIVZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O2/c1-4-18-7-5-6-8-22(18)24(29)27-23(17(2)3)25(30)28-15-13-20(14-16-28)19-9-11-21(26)12-10-19/h5-12,17,20,23H,4,13-16H2,1-3H3,(H,27,29).
What are the key properties of N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide?
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide has a molecular weight of 426.99 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide is sourced from PubChem (CID 24759416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).