3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-oxo-N-phenyl-2H-1,3λ5-benzazaphosphole-1-carboxamide

C26H29N2O4P — CID 134562421

IUPAC3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-oxo-N-phenyl-2H-1,3λ5-benzazaphosphole-1-carboxamide
SMILESCOc1cccc(OC)c1-c1cccc2c1P(=O)(C(C)(C)C)CN2C(=O)Nc1ccccc1
InChIInChI=1S/C26H29N2O4P/c1-26(2,3)33(30)17-28(25(29)27-18-11-7-6-8-12-18)20-14-9-13-19(24(20)33)23-21(31-4)15-10-16-22(23)32-5/h6-16H,17H2,1-5H3,(H,27,29)
InChIKeyZURGMPNGYXLFCS-UHFFFAOYSA-N
MW464.50 g/mol
LogP6.17
Rot. Bonds4

About 3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-oxo-N-phenyl-2H-1,3λ5-benzazaphosphole-1-carboxamide

3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-oxo-N-phenyl-2H-1,3λ5-benzazaphosphole-1-carboxamide (PubChem CID 134562421) has the molecular formula C26H29N2O4P and a molecular weight of 464.50 g/mol. Its IUPAC name is 3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-oxo-N-phenyl-2H-1,3λ5-benzazaphosphole-1-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-oxo-N-phenyl-2H-1,3λ5-benzazaphosphole-1-carboxamide
PubChem CID134562421
Molecular FormulaC26H29N2O4P
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Name3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-oxo-N-phenyl-2H-1,3λ5-benzazaphosphole-1-carboxamide
SMILESCOc1cccc(OC)c1-c1cccc2c1P(=O)(C(C)(C)C)CN2C(=O)Nc1ccccc1
InChIInChI=1S/C26H29N2O4P/c1-26(2,3)33(30)17-28(25(29)27-18-11-7-6-8-12-18)20-14-9-13-19(24(20)33)23-21(31-4)15-10-16-22(23)32-5/h6-16H,17H2,1-5H3,(H,27,29)
InChIKeyZURGMPNGYXLFCS-UHFFFAOYSA-N
XLogP6.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.50
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-4-methoxy-3-oxo-N-phenyl-2H-1,3λ5-benzazaphosphole-1-carboxamide
CID 134575325
3-tert-butyl-4-methoxy-N-phenyl-2H-1,3-benzazaphosphole-1-carboxamide
CID 134562428
5-methoxy-N-phenyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 10640590
N-(3-methoxyphenyl)-4-methyl-2,3-dihydroquinoxaline-1-carboxamide
CID 46382930
N-(3-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxaline-5-carboxamide
CID 46295420
N-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338657
3-tert-butyl-2-(3-tert-butyl-4-methoxy-3-oxo-1-phenyl-2H-1,3λ5-benzazaphosphol-2-yl)-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide
CID 134572645
4-hydroxyimino-N-phenyl-2,3-dihydroquinoline-1-carboxamide
CID 77033686
7-methoxy-N-phenyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 23032395
3,4-dihydro-2H-quinolin-1-yl-(2,6-dimethoxyphenyl)methanone
CID 5061013
2-hydroxy-N-(3-methoxyphenyl)-2,2-diphenylacetamide
CID 828005
N-(3-hydroxy-4-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69224339

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-oxo-N-phenyl-2H-1,3λ5-benzazaphosphole-1-carboxamide?
The IUPAC name of 3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-oxo-N-phenyl-2H-1,3λ5-benzazaphosphole-1-carboxamide (CID 134562421) is 3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-oxo-N-phenyl-2H-1,3λ5-benzazaphosphole-1-carboxamide.
What is the SMILES notation for 3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-oxo-N-phenyl-2H-1,3λ5-benzazaphosphole-1-carboxamide?
The canonical SMILES for 3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-oxo-N-phenyl-2H-1,3λ5-benzazaphosphole-1-carboxamide is COc1cccc(OC)c1-c1cccc2c1P(=O)(C(C)(C)C)CN2C(=O)Nc1ccccc1.
What is the InChIKey of 3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-oxo-N-phenyl-2H-1,3λ5-benzazaphosphole-1-carboxamide?
The InChIKey is ZURGMPNGYXLFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N2O4P/c1-26(2,3)33(30)17-28(25(29)27-18-11-7-6-8-12-18)20-14-9-13-19(24(20)33)23-21(31-4)15-10-16-22(23)32-5/h6-16H,17H2,1-5H3,(H,27,29).
What are the key properties of 3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-oxo-N-phenyl-2H-1,3λ5-benzazaphosphole-1-carboxamide?
3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-oxo-N-phenyl-2H-1,3λ5-benzazaphosphole-1-carboxamide has a molecular weight of 464.50 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-oxo-N-phenyl-2H-1,3λ5-benzazaphosphole-1-carboxamide is sourced from PubChem (CID 134562421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).