3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]methyl]benzamide

C27H29Cl2N3O4 — CID 11443953

IUPAC3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3cc[n+]([O-])cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H29Cl2N3O4/c1-35-25-5-3-21(16-26(25)36-15-10-20-2-4-22(28)17-24(20)29)27(33)30-18-19-6-11-31(12-7-19)23-8-13-32(34)14-9-23/h2-5,8-9,13-14,16-17,19H,6-7,10-12,15,18H2,1H3,(H,30,33)
InChIKeyFBTFPMRXJWAEPC-UHFFFAOYSA-N
MW530.45 g/mol
LogP4.90
Rot. Bonds9

About 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]methyl]benzamide

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]methyl]benzamide (PubChem CID 11443953) has the molecular formula C27H29Cl2N3O4 and a molecular weight of 530.45 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]methyl]benzamide
PubChem CID11443953
Molecular FormulaC27H29Cl2N3O4
Molecular Weight530.45 g/mol
Exact Mass529.15
IUPAC Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3cc[n+]([O-])cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H29Cl2N3O4/c1-35-25-5-3-21(16-26(25)36-15-10-20-2-4-22(28)17-24(20)29)27(33)30-18-19-6-11-31(12-7-19)23-8-13-32(34)14-9-23/h2-5,8-9,13-14,16-17,19H,6-7,10-12,15,18H2,1H3,(H,30,33)
InChIKeyFBTFPMRXJWAEPC-UHFFFAOYSA-N
XLogP4.90
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]methyl]benzamide (CID 11443953) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]methyl]benzamide is COc1ccc(C(=O)NCC2CCN(c3cc[n+]([O-])cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]methyl]benzamide?
The InChIKey is FBTFPMRXJWAEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O4/c1-35-25-5-3-21(16-26(25)36-15-10-20-2-4-22(28)17-24(20)29)27(33)30-18-19-6-11-31(12-7-19)23-8-13-32(34)14-9-23/h2-5,8-9,13-14,16-17,19H,6-7,10-12,15,18H2,1H3,(H,30,33).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]methyl]benzamide?
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]methyl]benzamide has a molecular weight of 530.45 g/mol, XLogP of 4.90, 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-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 11443953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).