3-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide

C28H33N3O3 — CID 139537340

IUPAC3-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
SMILESCc1c(OCCCN2CCC(O)CC2)cccc1-c1cccc(-c2cccnc2C(N)=O)c1C
InChIInChI=1S/C28H33N3O3/c1-19-22(7-3-8-23(19)25-10-5-14-30-27(25)28(29)33)24-9-4-11-26(20(24)2)34-18-6-15-31-16-12-21(32)13-17-31/h3-5,7-11,14,21,32H,6,12-13,15-18H2,1-2H3,(H2,29,33)
InChIKeyRKDVYOFYDQLNFD-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.36
Rot. Bonds8

About 3-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide

3-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide (PubChem CID 139537340) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
PubChem CID139537340
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name3-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
SMILESCc1c(OCCCN2CCC(O)CC2)cccc1-c1cccc(-c2cccnc2C(N)=O)c1C
InChIInChI=1S/C28H33N3O3/c1-19-22(7-3-8-23(19)25-10-5-14-30-27(25)28(29)33)24-9-4-11-26(20(24)2)34-18-6-15-31-16-12-21(32)13-17-31/h3-5,7-11,14,21,32H,6,12-13,15-18H2,1-2H3,(H2,29,33)
InChIKeyRKDVYOFYDQLNFD-UHFFFAOYSA-N
XLogP4.36
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The IUPAC name of 3-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide (CID 139537340) is 3-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The canonical SMILES for 3-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide is Cc1c(OCCCN2CCC(O)CC2)cccc1-c1cccc(-c2cccnc2C(N)=O)c1C.
What is the InChIKey of 3-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The InChIKey is RKDVYOFYDQLNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-19-22(7-3-8-23(19)25-10-5-14-30-27(25)28(29)33)24-9-4-11-26(20(24)2)34-18-6-15-31-16-12-21(32)13-17-31/h3-5,7-11,14,21,32H,6,12-13,15-18H2,1-2H3,(H2,29,33).
What are the key properties of 3-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
3-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide is sourced from PubChem (CID 139537340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).