N,N-diethyl-4-[(3-hydroxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide

C29H33N3O2 — CID 10115200

IUPACN,N-diethyl-4-[(3-hydroxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccncc3)CC2)c2cccc(O)c2)cc1
InChIInChI=1S/C29H33N3O2/c1-3-32(4-2)29(34)25-10-8-23(9-11-25)28(26-6-5-7-27(33)20-26)24-14-18-31(19-15-24)21-22-12-16-30-17-13-22/h5-13,16-17,20,33H,3-4,14-15,18-19,21H2,1-2H3
InChIKeyXLSOMUGLEUQMBD-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.37
Rot. Bonds7

About N,N-diethyl-4-[(3-hydroxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide

N,N-diethyl-4-[(3-hydroxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide (PubChem CID 10115200) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is N,N-diethyl-4-[(3-hydroxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(3-hydroxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide
PubChem CID10115200
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC NameN,N-diethyl-4-[(3-hydroxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccncc3)CC2)c2cccc(O)c2)cc1
InChIInChI=1S/C29H33N3O2/c1-3-32(4-2)29(34)25-10-8-23(9-11-25)28(26-6-5-7-27(33)20-26)24-14-18-31(19-15-24)21-22-12-16-30-17-13-22/h5-13,16-17,20,33H,3-4,14-15,18-19,21H2,1-2H3
InChIKeyXLSOMUGLEUQMBD-UHFFFAOYSA-N
XLogP5.37
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(3-hydroxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[(3-hydroxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide (CID 10115200) is N,N-diethyl-4-[(3-hydroxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[(3-hydroxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[(3-hydroxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide is CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccncc3)CC2)c2cccc(O)c2)cc1.
What is the InChIKey of N,N-diethyl-4-[(3-hydroxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide?
The InChIKey is XLSOMUGLEUQMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-3-32(4-2)29(34)25-10-8-23(9-11-25)28(26-6-5-7-27(33)20-26)24-14-18-31(19-15-24)21-22-12-16-30-17-13-22/h5-13,16-17,20,33H,3-4,14-15,18-19,21H2,1-2H3.
What are the key properties of N,N-diethyl-4-[(3-hydroxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide?
N,N-diethyl-4-[(3-hydroxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide has a molecular weight of 455.60 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(3-hydroxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide is sourced from PubChem (CID 10115200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).