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

C28H31ClN2O2 — CID 16756642

IUPACN-[3-[1-[[4-(4-chlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccc(Cl)cc4)cc3)CC2)c1
InChIInChI=1S/C28H31ClN2O2/c1-20(2)28(32)30-25-5-3-4-23(18-25)22-14-16-31(17-15-22)19-21-6-10-26(11-7-21)33-27-12-8-24(29)9-13-27/h3-13,18,20,22H,14-17,19H2,1-2H3,(H,30,32)
InChIKeyINIGBMVFQMXBFW-UHFFFAOYSA-N
MW463.02 g/mol
LogP7.11
Rot. Bonds7

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

N-[3-[1-[[4-(4-chlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 16756642) has the molecular formula C28H31ClN2O2 and a molecular weight of 463.02 g/mol. Its IUPAC name is N-[3-[1-[[4-(4-chlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[[4-(4-chlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID16756642
Molecular FormulaC28H31ClN2O2
Molecular Weight463.02 g/mol
Exact Mass462.21
IUPAC NameN-[3-[1-[[4-(4-chlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccc(Cl)cc4)cc3)CC2)c1
InChIInChI=1S/C28H31ClN2O2/c1-20(2)28(32)30-25-5-3-4-23(18-25)22-14-16-31(17-15-22)19-21-6-10-26(11-7-21)33-27-12-8-24(29)9-13-27/h3-13,18,20,22H,14-17,19H2,1-2H3,(H,30,32)
InChIKeyINIGBMVFQMXBFW-UHFFFAOYSA-N
XLogP7.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-(4-chlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[[4-(4-chlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 16756642) is N-[3-[1-[[4-(4-chlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[[4-(4-chlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[[4-(4-chlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccc(Cl)cc4)cc3)CC2)c1.
What is the InChIKey of N-[3-[1-[[4-(4-chlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is INIGBMVFQMXBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O2/c1-20(2)28(32)30-25-5-3-4-23(18-25)22-14-16-31(17-15-22)19-21-6-10-26(11-7-21)33-27-12-8-24(29)9-13-27/h3-13,18,20,22H,14-17,19H2,1-2H3,(H,30,32).
What are the key properties of N-[3-[1-[[4-(4-chlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[[4-(4-chlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 463.02 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[4-(4-chlorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 16756642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).