4-(5-chloro-2-pyridinyl)-N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride

C30H37Cl2N3O2 — CID 44532629

IUPAC4-(5-chloro-2-pyridinyl)-N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride
SMILESCCOc1cc(C)ccc1C1CCN(CCCCNC(=O)c2ccc(-c3ccc(Cl)cn3)cc2)CC1.Cl
InChIInChI=1S/C30H36ClN3O2.ClH/c1-3-36-29-20-22(2)6-12-27(29)23-14-18-34(19-15-23)17-5-4-16-32-30(35)25-9-7-24(8-10-25)28-13-11-26(31)21-33-28;/h6-13,20-21,23H,3-5,14-19H2,1-2H3,(H,32,35);1H
InChIKeyUESIEXPKQLWFCJ-UHFFFAOYSA-N
MW542.55 g/mol
LogP6.92
Rot. Bonds10

About 4-(5-chloro-2-pyridinyl)-N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride

4-(5-chloro-2-pyridinyl)-N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride (PubChem CID 44532629) has the molecular formula C30H37Cl2N3O2 and a molecular weight of 542.55 g/mol. Its IUPAC name is 4-(5-chloro-2-pyridinyl)-N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-(5-chloro-2-pyridinyl)-N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride
PubChem CID44532629
Molecular FormulaC30H37Cl2N3O2
Molecular Weight542.55 g/mol
Exact Mass541.23
IUPAC Name4-(5-chloro-2-pyridinyl)-N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride
SMILESCCOc1cc(C)ccc1C1CCN(CCCCNC(=O)c2ccc(-c3ccc(Cl)cn3)cc2)CC1.Cl
InChIInChI=1S/C30H36ClN3O2.ClH/c1-3-36-29-20-22(2)6-12-27(29)23-14-18-34(19-15-23)17-5-4-16-32-30(35)25-9-7-24(8-10-25)28-13-11-26(31)21-33-28;/h6-13,20-21,23H,3-5,14-19H2,1-2H3,(H,32,35);1H
InChIKeyUESIEXPKQLWFCJ-UHFFFAOYSA-N
XLogP6.92
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-pyridinyl)-N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride?
The IUPAC name of 4-(5-chloro-2-pyridinyl)-N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride (CID 44532629) is 4-(5-chloro-2-pyridinyl)-N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride.
What is the SMILES notation for 4-(5-chloro-2-pyridinyl)-N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride?
The canonical SMILES for 4-(5-chloro-2-pyridinyl)-N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride is CCOc1cc(C)ccc1C1CCN(CCCCNC(=O)c2ccc(-c3ccc(Cl)cn3)cc2)CC1.Cl.
What is the InChIKey of 4-(5-chloro-2-pyridinyl)-N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride?
The InChIKey is UESIEXPKQLWFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O2.ClH/c1-3-36-29-20-22(2)6-12-27(29)23-14-18-34(19-15-23)17-5-4-16-32-30(35)25-9-7-24(8-10-25)28-13-11-26(31)21-33-28;/h6-13,20-21,23H,3-5,14-19H2,1-2H3,(H,32,35);1H.
What are the key properties of 4-(5-chloro-2-pyridinyl)-N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride?
4-(5-chloro-2-pyridinyl)-N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride has a molecular weight of 542.55 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-pyridinyl)-N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride is sourced from PubChem (CID 44532629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).