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

C28H29Cl3N2O3 — CID 11157065

IUPACN-[[1-(4-chlorophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3ccc(Cl)cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H29Cl3N2O3/c1-35-26-9-3-21(16-27(26)36-15-12-20-2-4-23(30)17-25(20)31)28(34)32-18-19-10-13-33(14-11-19)24-7-5-22(29)6-8-24/h2-9,16-17,19H,10-15,18H2,1H3,(H,32,34)
InChIKeyMSZUOWGLQCGNKZ-UHFFFAOYSA-N
MW547.91 g/mol
LogP6.92
Rot. Bonds9

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

N-[[1-(4-chlorophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide (PubChem CID 11157065) has the molecular formula C28H29Cl3N2O3 and a molecular weight of 547.91 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
PubChem CID11157065
Molecular FormulaC28H29Cl3N2O3
Molecular Weight547.91 g/mol
Exact Mass546.12
IUPAC NameN-[[1-(4-chlorophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3ccc(Cl)cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H29Cl3N2O3/c1-35-26-9-3-21(16-27(26)36-15-12-20-2-4-23(30)17-25(20)31)28(34)32-18-19-10-13-33(14-11-19)24-7-5-22(29)6-8-24/h2-9,16-17,19H,10-15,18H2,1H3,(H,32,34)
InChIKeyMSZUOWGLQCGNKZ-UHFFFAOYSA-N
XLogP6.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.91
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
The IUPAC name of N-[[1-(4-chlorophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide (CID 11157065) is N-[[1-(4-chlorophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide is COc1ccc(C(=O)NCC2CCN(c3ccc(Cl)cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[1-(4-chlorophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
The InChIKey is MSZUOWGLQCGNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl3N2O3/c1-35-26-9-3-21(16-27(26)36-15-12-20-2-4-23(30)17-25(20)31)28(34)32-18-19-10-13-33(14-11-19)24-7-5-22(29)6-8-24/h2-9,16-17,19H,10-15,18H2,1H3,(H,32,34).
What are the key properties of N-[[1-(4-chlorophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
N-[[1-(4-chlorophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide has a molecular weight of 547.91 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide is sourced from PubChem (CID 11157065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).