N-[2-(4-methylphenoxy)ethyl]-4-(pyridin-4-ylamino)benzamide

C21H21N3O2 — CID 166210170

IUPACN-[2-(4-methylphenoxy)ethyl]-4-(pyridin-4-ylamino)benzamide
SMILESCc1ccc(OCCNC(=O)c2ccc(Nc3ccncc3)cc2)cc1
InChIInChI=1S/C21H21N3O2/c1-16-2-8-20(9-3-16)26-15-14-23-21(25)17-4-6-18(7-5-17)24-19-10-12-22-13-11-19/h2-13H,14-15H2,1H3,(H,22,24)(H,23,25)
InChIKeyBBWMNPDREQLYQZ-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.94
Rot. Bonds7

About N-[2-(4-methylphenoxy)ethyl]-4-(pyridin-4-ylamino)benzamide

N-[2-(4-methylphenoxy)ethyl]-4-(pyridin-4-ylamino)benzamide (PubChem CID 166210170) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[2-(4-methylphenoxy)ethyl]-4-(pyridin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[2-(4-methylphenoxy)ethyl]-4-(pyridin-4-ylamino)benzamide
PubChem CID166210170
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC NameN-[2-(4-methylphenoxy)ethyl]-4-(pyridin-4-ylamino)benzamide
SMILESCc1ccc(OCCNC(=O)c2ccc(Nc3ccncc3)cc2)cc1
InChIInChI=1S/C21H21N3O2/c1-16-2-8-20(9-3-16)26-15-14-23-21(25)17-4-6-18(7-5-17)24-19-10-12-22-13-11-19/h2-13H,14-15H2,1H3,(H,22,24)(H,23,25)
InChIKeyBBWMNPDREQLYQZ-UHFFFAOYSA-N
XLogP3.94
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 8960957
4-fluoro-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 7761255
N-[2-(4-methoxyphenoxy)ethyl]pyridine-4-carboxamide
CID 27173434
N-[2-[4-(4-methylphenoxy)butanoylamino]ethyl]pyridine-4-carboxamide
CID 108541662
N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]pyridine-4-carboxamide
CID 2985213
N-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109311143
N-[2-[(4-ethoxybenzoyl)amino]ethyl]pyridine-4-carboxamide
CID 108540562
N-[3-(4-fluorophenoxy)propyl]pyridine-4-carboxamide
CID 47473376
4-ethoxy-N-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]benzamide
CID 9366137
N-[2-(4-methylphenoxy)ethyl]-4-morpholin-4-ylbenzamide
CID 70704015
4-methyl-N-[2-(5-methylpyrimidin-2-yl)oxyethyl]benzamide;molecular hydrogen
CID 162753020
2,4-dimethyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 27823691

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenoxy)ethyl]-4-(pyridin-4-ylamino)benzamide?
The IUPAC name of N-[2-(4-methylphenoxy)ethyl]-4-(pyridin-4-ylamino)benzamide (CID 166210170) is N-[2-(4-methylphenoxy)ethyl]-4-(pyridin-4-ylamino)benzamide.
What is the SMILES notation for N-[2-(4-methylphenoxy)ethyl]-4-(pyridin-4-ylamino)benzamide?
The canonical SMILES for N-[2-(4-methylphenoxy)ethyl]-4-(pyridin-4-ylamino)benzamide is Cc1ccc(OCCNC(=O)c2ccc(Nc3ccncc3)cc2)cc1.
What is the InChIKey of N-[2-(4-methylphenoxy)ethyl]-4-(pyridin-4-ylamino)benzamide?
The InChIKey is BBWMNPDREQLYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-16-2-8-20(9-3-16)26-15-14-23-21(25)17-4-6-18(7-5-17)24-19-10-12-22-13-11-19/h2-13H,14-15H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-[2-(4-methylphenoxy)ethyl]-4-(pyridin-4-ylamino)benzamide?
N-[2-(4-methylphenoxy)ethyl]-4-(pyridin-4-ylamino)benzamide has a molecular weight of 347.42 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenoxy)ethyl]-4-(pyridin-4-ylamino)benzamide is sourced from PubChem (CID 166210170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).