N-[3-[1-[[3-(3,4-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C28H30Cl2N2O2 — CID 16756639

IUPACN-[3-[1-[[3-(3,4-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(Cc3cccc(Oc4ccc(Cl)c(Cl)c4)c3)CC2)c1
InChIInChI=1S/C28H30Cl2N2O2/c1-19(2)28(33)31-23-7-4-6-22(16-23)21-11-13-32(14-12-21)18-20-5-3-8-24(15-20)34-25-9-10-26(29)27(30)17-25/h3-10,15-17,19,21H,11-14,18H2,1-2H3,(H,31,33)
InChIKeyPRZKEUYSBKIHQC-UHFFFAOYSA-N
MW497.47 g/mol
LogP7.76
Rot. Bonds7

About N-[3-[1-[[3-(3,4-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[[3-(3,4-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 16756639) has the molecular formula C28H30Cl2N2O2 and a molecular weight of 497.47 g/mol. Its IUPAC name is N-[3-[1-[[3-(3,4-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[[3-(3,4-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID16756639
Molecular FormulaC28H30Cl2N2O2
Molecular Weight497.47 g/mol
Exact Mass496.17
IUPAC NameN-[3-[1-[[3-(3,4-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(Cc3cccc(Oc4ccc(Cl)c(Cl)c4)c3)CC2)c1
InChIInChI=1S/C28H30Cl2N2O2/c1-19(2)28(33)31-23-7-4-6-22(16-23)21-11-13-32(14-12-21)18-20-5-3-8-24(15-20)34-25-9-10-26(29)27(30)17-25/h3-10,15-17,19,21H,11-14,18H2,1-2H3,(H,31,33)
InChIKeyPRZKEUYSBKIHQC-UHFFFAOYSA-N
XLogP7.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[3-(3,4-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[[3-(3,4-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 16756639) is N-[3-[1-[[3-(3,4-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[[3-(3,4-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[[3-(3,4-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(Cc3cccc(Oc4ccc(Cl)c(Cl)c4)c3)CC2)c1.
What is the InChIKey of N-[3-[1-[[3-(3,4-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is PRZKEUYSBKIHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O2/c1-19(2)28(33)31-23-7-4-6-22(16-23)21-11-13-32(14-12-21)18-20-5-3-8-24(15-20)34-25-9-10-26(29)27(30)17-25/h3-10,15-17,19,21H,11-14,18H2,1-2H3,(H,31,33).
What are the key properties of N-[3-[1-[[3-(3,4-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[[3-(3,4-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 497.47 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[3-(3,4-dichlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 16756639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).