3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide

C27H29Cl2N3O3 — CID 11443686

IUPAC3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3ccccn3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H29Cl2N3O3/c1-34-24-8-6-21(16-25(24)35-15-11-20-5-7-22(28)17-23(20)29)27(33)31-18-19-9-13-32(14-10-19)26-4-2-3-12-30-26/h2-8,12,16-17,19H,9-11,13-15,18H2,1H3,(H,31,33)
InChIKeyXQUXMRXOJHGPCU-UHFFFAOYSA-N
MW514.45 g/mol
LogP5.66
Rot. Bonds9

About 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 11443686) has the molecular formula C27H29Cl2N3O3 and a molecular weight of 514.45 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
PubChem CID11443686
Molecular FormulaC27H29Cl2N3O3
Molecular Weight514.45 g/mol
Exact Mass513.16
IUPAC Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3ccccn3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H29Cl2N3O3/c1-34-24-8-6-21(16-25(24)35-15-11-20-5-7-22(28)17-23(20)29)27(33)31-18-19-9-13-32(14-10-19)26-4-2-3-12-30-26/h2-8,12,16-17,19H,9-11,13-15,18H2,1H3,(H,31,33)
InChIKeyXQUXMRXOJHGPCU-UHFFFAOYSA-N
XLogP5.66
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide (CID 11443686) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide is COc1ccc(C(=O)NCC2CCN(c3ccccn3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is XQUXMRXOJHGPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O3/c1-34-24-8-6-21(16-25(24)35-15-11-20-5-7-22(28)17-23(20)29)27(33)31-18-19-9-13-32(14-10-19)26-4-2-3-12-30-26/h2-8,12,16-17,19H,9-11,13-15,18H2,1H3,(H,31,33).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 514.45 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 11443686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).