N-[[1-(3-cyanophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide

C29H29Cl2N3O3 — CID 11444061

IUPACN-[[1-(3-cyanophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3cccc(C#N)c3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H29Cl2N3O3/c1-36-27-8-6-23(16-28(27)37-14-11-22-5-7-24(30)17-26(22)31)29(35)33-19-20-9-12-34(13-10-20)25-4-2-3-21(15-25)18-32/h2-8,15-17,20H,9-14,19H2,1H3,(H,33,35)
InChIKeyLZXPPYJMLIRHNO-UHFFFAOYSA-N
MW538.48 g/mol
LogP6.14
Rot. Bonds9

About N-[[1-(3-cyanophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide

N-[[1-(3-cyanophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide (PubChem CID 11444061) has the molecular formula C29H29Cl2N3O3 and a molecular weight of 538.48 g/mol. Its IUPAC name is N-[[1-(3-cyanophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[1-(3-cyanophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
PubChem CID11444061
Molecular FormulaC29H29Cl2N3O3
Molecular Weight538.48 g/mol
Exact Mass537.16
IUPAC NameN-[[1-(3-cyanophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3cccc(C#N)c3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H29Cl2N3O3/c1-36-27-8-6-23(16-28(27)37-14-11-22-5-7-24(30)17-26(22)31)29(35)33-19-20-9-12-34(13-10-20)25-4-2-3-21(15-25)18-32/h2-8,15-17,20H,9-14,19H2,1H3,(H,33,35)
InChIKeyLZXPPYJMLIRHNO-UHFFFAOYSA-N
XLogP6.14
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2,4-dichlorophenyl)ethoxy]-N-{[1-(2-hydroxypyridin-4-yl)piperidin-4-yl]methyl}-4-methoxybenzamide
CID 11214717
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}benzamide
CID 11465752
N-{[1-(4-chlorophenyl)piperidin-4-yl]methyl}-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
CID 11157065
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[3-(piperidin-1-yl)propyl]benzamide
CID 11213445
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
CID 11214337
N-[(1-cyclohexylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
CID 11226153
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-{[1-(piperidin-4-yl)piperidin-4-yl]methyl}benzamide
CID 11226168
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-phenylpiperidin-4-yl)methyl]benzamide
CID 11260802
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-{[1-(oxan-4-yl)piperidin-4-yl]methyl}benzamide
CID 11260937
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[2-(piperidin-1-yl)ethyl]benzamide
CID 11408346
3-Oxybenzamide 78
CID 11410761
N-{[4-(aminomethyl)cyclohexyl]methyl}-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
CID 11419907

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-cyanophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
The IUPAC name of N-[[1-(3-cyanophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide (CID 11444061) is N-[[1-(3-cyanophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide.
What is the SMILES notation for N-[[1-(3-cyanophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
The canonical SMILES for N-[[1-(3-cyanophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide is COc1ccc(C(=O)NCC2CCN(c3cccc(C#N)c3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[1-(3-cyanophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
The InChIKey is LZXPPYJMLIRHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O3/c1-36-27-8-6-23(16-28(27)37-14-11-22-5-7-24(30)17-26(22)31)29(35)33-19-20-9-12-34(13-10-20)25-4-2-3-21(15-25)18-32/h2-8,15-17,20H,9-14,19H2,1H3,(H,33,35).
What are the key properties of N-[[1-(3-cyanophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
N-[[1-(3-cyanophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide has a molecular weight of 538.48 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-cyanophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide is sourced from PubChem (CID 11444061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).