N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylbenzamide

C25H31ClN2O2 — CID 71452035

IUPACN-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylbenzamide
SMILESCc1cccc(C)c1C(=O)N[C@@H](C(=O)N1CCC(c2ccc(Cl)cc2)CC1)C(C)C
InChIInChI=1S/C25H31ClN2O2/c1-16(2)23(27-24(29)22-17(3)6-5-7-18(22)4)25(30)28-14-12-20(13-15-28)19-8-10-21(26)11-9-19/h5-11,16,20,23H,12-15H2,1-4H3,(H,27,29)/t23-/m1/s1
InChIKeyAALMJZSDFHYBPE-HSZRJFAPSA-N
MW426.99 g/mol
LogP5.12
Rot. Bonds5

About N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylbenzamide

N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylbenzamide (PubChem CID 71452035) has the molecular formula C25H31ClN2O2 and a molecular weight of 426.99 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylbenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylbenzamide
PubChem CID71452035
Molecular FormulaC25H31ClN2O2
Molecular Weight426.99 g/mol
Exact Mass426.21
IUPAC NameN-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylbenzamide
SMILESCc1cccc(C)c1C(=O)N[C@@H](C(=O)N1CCC(c2ccc(Cl)cc2)CC1)C(C)C
InChIInChI=1S/C25H31ClN2O2/c1-16(2)23(27-24(29)22-17(3)6-5-7-18(22)4)25(30)28-14-12-20(13-15-28)19-8-10-21(26)11-9-19/h5-11,16,20,23H,12-15H2,1-4H3,(H,27,29)/t23-/m1/s1
InChIKeyAALMJZSDFHYBPE-HSZRJFAPSA-N
XLogP5.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.99
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylbenzamide?
The IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylbenzamide (CID 71452035) is N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylbenzamide.
What is the SMILES notation for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylbenzamide?
The canonical SMILES for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylbenzamide is Cc1cccc(C)c1C(=O)N[C@@H](C(=O)N1CCC(c2ccc(Cl)cc2)CC1)C(C)C.
What is the InChIKey of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylbenzamide?
The InChIKey is AALMJZSDFHYBPE-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H31ClN2O2/c1-16(2)23(27-24(29)22-17(3)6-5-7-18(22)4)25(30)28-14-12-20(13-15-28)19-8-10-21(26)11-9-19/h5-11,16,20,23H,12-15H2,1-4H3,(H,27,29)/t23-/m1/s1.
What are the key properties of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylbenzamide?
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylbenzamide has a molecular weight of 426.99 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylbenzamide is sourced from PubChem (CID 71452035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).