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

C29H34N2O3 — CID 16756524

IUPACN-[3-[1-[[3-(4-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCOc1ccc(Oc2cccc(CN3CCC(c4cccc(NC(=O)C(C)C)c4)CC3)c2)cc1
InChIInChI=1S/C29H34N2O3/c1-21(2)29(32)30-25-8-5-7-24(19-25)23-14-16-31(17-15-23)20-22-6-4-9-28(18-22)34-27-12-10-26(33-3)11-13-27/h4-13,18-19,21,23H,14-17,20H2,1-3H3,(H,30,32)
InChIKeyJGHHCQJAWMYFGE-UHFFFAOYSA-N
MW458.60 g/mol
LogP6.46
Rot. Bonds8

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

N-[3-[1-[[3-(4-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 16756524) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is N-[3-[1-[[3-(4-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[[3-(4-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID16756524
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC NameN-[3-[1-[[3-(4-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCOc1ccc(Oc2cccc(CN3CCC(c4cccc(NC(=O)C(C)C)c4)CC3)c2)cc1
InChIInChI=1S/C29H34N2O3/c1-21(2)29(32)30-25-8-5-7-24(19-25)23-14-16-31(17-15-23)20-22-6-4-9-28(18-22)34-27-12-10-26(33-3)11-13-27/h4-13,18-19,21,23H,14-17,20H2,1-3H3,(H,30,32)
InChIKeyJGHHCQJAWMYFGE-UHFFFAOYSA-N
XLogP6.46
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[3-(4-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[[3-(4-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 16756524) is N-[3-[1-[[3-(4-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[[3-(4-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[[3-(4-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide is COc1ccc(Oc2cccc(CN3CCC(c4cccc(NC(=O)C(C)C)c4)CC3)c2)cc1.
What is the InChIKey of N-[3-[1-[[3-(4-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is JGHHCQJAWMYFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-21(2)29(32)30-25-8-5-7-24(19-25)23-14-16-31(17-15-23)20-22-6-4-9-28(18-22)34-27-12-10-26(33-3)11-13-27/h4-13,18-19,21,23H,14-17,20H2,1-3H3,(H,30,32).
What are the key properties of N-[3-[1-[[3-(4-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[[3-(4-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 458.60 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[3-(4-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 16756524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).