N-[3-[1-[3-(4-bromophenoxy)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C30H35BrN2O2 — CID 22049169

IUPACN-[3-[1-[3-(4-bromophenoxy)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCC(Oc3ccc(Br)cc3)c3ccccc3)CC2)c1
InChIInChI=1S/C30H35BrN2O2/c1-22(2)30(34)32-27-10-6-9-25(21-27)23-15-18-33(19-16-23)20-17-29(24-7-4-3-5-8-24)35-28-13-11-26(31)12-14-28/h3-14,21-23,29H,15-20H2,1-2H3,(H,32,34)
InChIKeyZKQKSWIGYYRCRT-UHFFFAOYSA-N
MW535.53 g/mol
LogP7.43
Rot. Bonds9

About N-[3-[1-[3-(4-bromophenoxy)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[3-(4-bromophenoxy)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22049169) has the molecular formula C30H35BrN2O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is N-[3-[1-[3-(4-bromophenoxy)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[3-(4-bromophenoxy)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID22049169
Molecular FormulaC30H35BrN2O2
Molecular Weight535.53 g/mol
Exact Mass534.19
IUPAC NameN-[3-[1-[3-(4-bromophenoxy)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCC(Oc3ccc(Br)cc3)c3ccccc3)CC2)c1
InChIInChI=1S/C30H35BrN2O2/c1-22(2)30(34)32-27-10-6-9-25(21-27)23-15-18-33(19-16-23)20-17-29(24-7-4-3-5-8-24)35-28-13-11-26(31)12-14-28/h3-14,21-23,29H,15-20H2,1-2H3,(H,32,34)
InChIKeyZKQKSWIGYYRCRT-UHFFFAOYSA-N
XLogP7.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 57.43
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-(4-bromophenoxy)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[3-(4-bromophenoxy)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22049169) is N-[3-[1-[3-(4-bromophenoxy)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[3-(4-bromophenoxy)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[3-(4-bromophenoxy)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(CCC(Oc3ccc(Br)cc3)c3ccccc3)CC2)c1.
What is the InChIKey of N-[3-[1-[3-(4-bromophenoxy)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is ZKQKSWIGYYRCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN2O2/c1-22(2)30(34)32-27-10-6-9-25(21-27)23-15-18-33(19-16-23)20-17-29(24-7-4-3-5-8-24)35-28-13-11-26(31)12-14-28/h3-14,21-23,29H,15-20H2,1-2H3,(H,32,34).
What are the key properties of N-[3-[1-[3-(4-bromophenoxy)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[3-(4-bromophenoxy)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 535.53 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-(4-bromophenoxy)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22049169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).