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

C29H33ClN2O2 — CID 58651303

IUPACN-[3-[1-[(2S)-2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(C[C@@H](Oc3cccc(Cl)c3)c3ccccc3)CC2)c1
InChIInChI=1S/C29H33ClN2O2/c1-21(2)29(33)31-26-12-6-10-24(18-26)22-14-16-32(17-15-22)20-28(23-8-4-3-5-9-23)34-27-13-7-11-25(30)19-27/h3-13,18-19,21-22,28H,14-17,20H2,1-2H3,(H,31,33)/t28-/m1/s1
InChIKeyPCRLWAOBJGRYND-MUUNZHRXSA-N
MW477.05 g/mol
LogP6.93
Rot. Bonds8

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

N-[3-[1-[(2S)-2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 58651303) has the molecular formula C29H33ClN2O2 and a molecular weight of 477.05 g/mol. Its IUPAC name is N-[3-[1-[(2S)-2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[(2S)-2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID58651303
Molecular FormulaC29H33ClN2O2
Molecular Weight477.05 g/mol
Exact Mass476.22
IUPAC NameN-[3-[1-[(2S)-2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(C[C@@H](Oc3cccc(Cl)c3)c3ccccc3)CC2)c1
InChIInChI=1S/C29H33ClN2O2/c1-21(2)29(33)31-26-12-6-10-24(18-26)22-14-16-32(17-15-22)20-28(23-8-4-3-5-9-23)34-27-13-7-11-25(30)19-27/h3-13,18-19,21-22,28H,14-17,20H2,1-2H3,(H,31,33)/t28-/m1/s1
InChIKeyPCRLWAOBJGRYND-MUUNZHRXSA-N
XLogP6.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.05
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-[1-[(2S)-2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(2S)-2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[(2S)-2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 58651303) is N-[3-[1-[(2S)-2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[(2S)-2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[(2S)-2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(C[C@@H](Oc3cccc(Cl)c3)c3ccccc3)CC2)c1.
What is the InChIKey of N-[3-[1-[(2S)-2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is PCRLWAOBJGRYND-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H33ClN2O2/c1-21(2)29(33)31-26-12-6-10-24(18-26)22-14-16-32(17-15-22)20-28(23-8-4-3-5-9-23)34-27-13-7-11-25(30)19-27/h3-13,18-19,21-22,28H,14-17,20H2,1-2H3,(H,31,33)/t28-/m1/s1.
What are the key properties of N-[3-[1-[(2S)-2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[(2S)-2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 477.05 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(2S)-2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 58651303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).