4-(4-methoxy-N-nitrosoanilino)-2-methyl-N-pyridin-3-ylbenzamide

C20H18N4O3 — CID 141075471

IUPAC4-(4-methoxy-N-nitrosoanilino)-2-methyl-N-pyridin-3-ylbenzamide
SMILESCOc1ccc(N(N=O)c2ccc(C(=O)Nc3cccnc3)c(C)c2)cc1
InChIInChI=1S/C20H18N4O3/c1-14-12-17(24(23-26)16-5-8-18(27-2)9-6-16)7-10-19(14)20(25)22-15-4-3-11-21-13-15/h3-13H,1-2H3,(H,22,25)
InChIKeyQOPVJVYTYBCVMR-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.47
Rot. Bonds6

About 4-(4-methoxy-N-nitrosoanilino)-2-methyl-N-pyridin-3-ylbenzamide

4-(4-methoxy-N-nitrosoanilino)-2-methyl-N-pyridin-3-ylbenzamide (PubChem CID 141075471) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-(4-methoxy-N-nitrosoanilino)-2-methyl-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name4-(4-methoxy-N-nitrosoanilino)-2-methyl-N-pyridin-3-ylbenzamide
PubChem CID141075471
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name4-(4-methoxy-N-nitrosoanilino)-2-methyl-N-pyridin-3-ylbenzamide
SMILESCOc1ccc(N(N=O)c2ccc(C(=O)Nc3cccnc3)c(C)c2)cc1
InChIInChI=1S/C20H18N4O3/c1-14-12-17(24(23-26)16-5-8-18(27-2)9-6-16)7-10-19(14)20(25)22-15-4-3-11-21-13-15/h3-13H,1-2H3,(H,22,25)
InChIKeyQOPVJVYTYBCVMR-UHFFFAOYSA-N
XLogP4.47
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-pyridin-3-ylbenzamide
CID 1242126
2,5-dimethyl-N-pyridin-3-ylfuran-3-carboxamide
CID 1225414
5-methoxy-2-nitro-N-pyridin-3-ylbenzamide
CID 47401859
2-[4-(4-methoxy-N-nitrosoanilino)phenoxy]-N-methyl-N-pyridin-3-ylacetamide
CID 10408190
4-methoxy-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide
CID 91345403
5-(diethylsulfamoyl)-2-methyl-N-pyridin-3-ylbenzamide
CID 2993264
5-[(4-ethoxybenzoyl)amino]-2-methyl-N-pyridin-3-ylbenzamide
CID 68847824
5-fluoro-2-methoxy-N-pyridin-3-ylbenzamide
CID 34947016
N-(4-acetylphenyl)-N-(4-methoxyphenyl)nitrous amide
CID 11288691
2-methoxy-N-pyridin-3-ylpyridine-4-carboxamide
CID 84580431
4-bromo-3,5-dimethoxy-N-pyridin-3-ylbenzamide
CID 27165075
4,5-dimethyl-N-pyridin-3-ylpyridine-3-carboxamide;molecular hydrogen
CID 144555172

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-N-nitrosoanilino)-2-methyl-N-pyridin-3-ylbenzamide?
The IUPAC name of 4-(4-methoxy-N-nitrosoanilino)-2-methyl-N-pyridin-3-ylbenzamide (CID 141075471) is 4-(4-methoxy-N-nitrosoanilino)-2-methyl-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 4-(4-methoxy-N-nitrosoanilino)-2-methyl-N-pyridin-3-ylbenzamide?
The canonical SMILES for 4-(4-methoxy-N-nitrosoanilino)-2-methyl-N-pyridin-3-ylbenzamide is COc1ccc(N(N=O)c2ccc(C(=O)Nc3cccnc3)c(C)c2)cc1.
What is the InChIKey of 4-(4-methoxy-N-nitrosoanilino)-2-methyl-N-pyridin-3-ylbenzamide?
The InChIKey is QOPVJVYTYBCVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-14-12-17(24(23-26)16-5-8-18(27-2)9-6-16)7-10-19(14)20(25)22-15-4-3-11-21-13-15/h3-13H,1-2H3,(H,22,25).
What are the key properties of 4-(4-methoxy-N-nitrosoanilino)-2-methyl-N-pyridin-3-ylbenzamide?
4-(4-methoxy-N-nitrosoanilino)-2-methyl-N-pyridin-3-ylbenzamide has a molecular weight of 362.39 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-N-nitrosoanilino)-2-methyl-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 141075471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).