4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-pyridin-4-ylbenzamide

C22H14ClN3O3 — CID 162655089

IUPAC4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-pyridin-4-ylbenzamide
SMILESO=C(Nc1ccncc1)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H14ClN3O3/c23-18-19(21(28)17-4-2-1-3-16(17)20(18)27)25-14-7-5-13(6-8-14)22(29)26-15-9-11-24-12-10-15/h1-12,25H,(H,24,26,29)
InChIKeyYRDXNRYSGAEWNI-UHFFFAOYSA-N
MW403.83 g/mol
LogP4.28
Rot. Bonds4

About 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-pyridin-4-ylbenzamide

4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-pyridin-4-ylbenzamide (PubChem CID 162655089) has the molecular formula C22H14ClN3O3 and a molecular weight of 403.83 g/mol. Its IUPAC name is 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-pyridin-4-ylbenzamide
PubChem CID162655089
Molecular FormulaC22H14ClN3O3
Molecular Weight403.83 g/mol
Exact Mass403.07
IUPAC Name4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-pyridin-4-ylbenzamide
SMILESO=C(Nc1ccncc1)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H14ClN3O3/c23-18-19(21(28)17-4-2-1-3-16(17)20(18)27)25-14-7-5-13(6-8-14)22(29)26-15-9-11-24-12-10-15/h1-12,25H,(H,24,26,29)
InChIKeyYRDXNRYSGAEWNI-UHFFFAOYSA-N
XLogP4.28
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2-chlorophenyl)carbamoyl]phenyl]pyridine-4-carboxamide
CID 56688132
4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide
CID 126485536
2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione
CID 2268961
4-phenyl-N-pyridin-4-ylbenzamide;hydrochloride
CID 163329221
1-N,4-N-bis(4-pyridin-4-ylphenyl)benzene-1,4-dicarboxamide
CID 171423296
methanol;N-pyridin-4-ylpyridine-4-carboxamide
CID 158472241
N-(4-anilinophenyl)-4-chlorobenzamide
CID 681104
2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 4184980
N-pyridin-4-yl-2-[2-(pyridin-4-ylcarbamoyl)phenyl]benzamide
CID 23793145
N-(4-chlorophenyl)-9-oxofluorene-2-carboxamide
CID 42064363
N-(4-anilinophenyl)-4-benzamidobenzamide
CID 52560314
N-(9,10-dioxoanthracen-2-yl)-9,10-dioxoanthracene-2-carboxamide
CID 122363971

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-pyridin-4-ylbenzamide (CID 162655089) is 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-pyridin-4-ylbenzamide is O=C(Nc1ccncc1)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-pyridin-4-ylbenzamide?
The InChIKey is YRDXNRYSGAEWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O3/c23-18-19(21(28)17-4-2-1-3-16(17)20(18)27)25-14-7-5-13(6-8-14)22(29)26-15-9-11-24-12-10-15/h1-12,25H,(H,24,26,29).
What are the key properties of 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-pyridin-4-ylbenzamide?
4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-pyridin-4-ylbenzamide has a molecular weight of 403.83 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 162655089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).