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

C21H31ClN2O2 — CID 24758173

IUPACN-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@@H](C(=O)N1CCC(c2ccc(Cl)cc2)CC1)C(C)C
InChIInChI=1S/C21H31ClN2O2/c1-14(2)13-19(25)23-20(15(3)4)21(26)24-11-9-17(10-12-24)16-5-7-18(22)8-6-16/h5-8,14-15,17,20H,9-13H2,1-4H3,(H,23,25)/t20-/m1/s1
InChIKeyQDAXOGLOHFQKLR-HXUWFJFHSA-N
MW378.94 g/mol
LogP4.23
Rot. Bonds6

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

N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide (PubChem CID 24758173) has the molecular formula C21H31ClN2O2 and a molecular weight of 378.94 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
PubChem CID24758173
Molecular FormulaC21H31ClN2O2
Molecular Weight378.94 g/mol
Exact Mass378.21
IUPAC NameN-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@@H](C(=O)N1CCC(c2ccc(Cl)cc2)CC1)C(C)C
InChIInChI=1S/C21H31ClN2O2/c1-14(2)13-19(25)23-20(15(3)4)21(26)24-11-9-17(10-12-24)16-5-7-18(22)8-6-16/h5-8,14-15,17,20H,9-13H2,1-4H3,(H,23,25)/t20-/m1/s1
InChIKeyQDAXOGLOHFQKLR-HXUWFJFHSA-N
XLogP4.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.94
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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]-3-methylbutanamide?
The IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide (CID 24758173) is N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide is CC(C)CC(=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]-3-methylbutanamide?
The InChIKey is QDAXOGLOHFQKLR-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H31ClN2O2/c1-14(2)13-19(25)23-20(15(3)4)21(26)24-11-9-17(10-12-24)16-5-7-18(22)8-6-16/h5-8,14-15,17,20H,9-13H2,1-4H3,(H,23,25)/t20-/m1/s1.
What are the key properties of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide has a molecular weight of 378.94 g/mol, XLogP of 4.23, 6 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]-3-methylbutanamide is sourced from PubChem (CID 24758173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).