1-[2-[(N-benzylanilino)methyl]phenyl]-2-diazo-2-dimethoxyphosphorylethanone

C24H24N3O4P — CID 85347022

IUPAC1-[2-[(N-benzylanilino)methyl]phenyl]-2-diazo-2-dimethoxyphosphorylethanone
SMILESCOP(=O)(OC)C(=[N+]=[N-])C(=O)c1ccccc1CN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H24N3O4P/c1-30-32(29,31-2)24(26-25)23(28)22-16-10-9-13-20(22)18-27(21-14-7-4-8-15-21)17-19-11-5-3-6-12-19/h3-16H,17-18H2,1-2H3
InChIKeyABYFSFUHTKNEPZ-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.19
Rot. Bonds10

About 1-[2-[(N-benzylanilino)methyl]phenyl]-2-diazo-2-dimethoxyphosphorylethanone

1-[2-[(N-benzylanilino)methyl]phenyl]-2-diazo-2-dimethoxyphosphorylethanone (PubChem CID 85347022) has the molecular formula C24H24N3O4P and a molecular weight of 449.45 g/mol. Its IUPAC name is 1-[2-[(N-benzylanilino)methyl]phenyl]-2-diazo-2-dimethoxyphosphorylethanone.

Molecular Properties

Compound Name1-[2-[(N-benzylanilino)methyl]phenyl]-2-diazo-2-dimethoxyphosphorylethanone
PubChem CID85347022
Molecular FormulaC24H24N3O4P
Molecular Weight449.45 g/mol
Exact Mass449.15
IUPAC Name1-[2-[(N-benzylanilino)methyl]phenyl]-2-diazo-2-dimethoxyphosphorylethanone
SMILESCOP(=O)(OC)C(=[N+]=[N-])C(=O)c1ccccc1CN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H24N3O4P/c1-30-32(29,31-2)24(26-25)23(28)22-16-10-9-13-20(22)18-27(21-14-7-4-8-15-21)17-19-11-5-3-6-12-19/h3-16H,17-18H2,1-2H3
InChIKeyABYFSFUHTKNEPZ-UHFFFAOYSA-N
XLogP5.19
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2-diazo-2-dimethoxyphosphorylethyl)benzene
CID 14789373
2-diazo-2-[methoxy(2-phenylethoxy)phosphoryl]acetic acid
CID 136929366
N,N-dibenzylaniline
CID 139071697
methyl 2-[2-[(dimethylamino)methyl]phenyl]-2-oxoacetate
CID 22446584
1-[2-[(N-benzylanilino)methyl]phenyl]-1-methyl-3-phenylurea
CID 101406615
4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
CID 101475742
benzyl(methoxymethyl)carbamic acid
CID 67355531
1-[methoxy(phenyl)phosphoryl]-2-phenylethanone
CID 86255472
2-[[4-(carboxymethyl)-N-ethylanilino]methyl]benzoic acid
CID 23333596
methyl 2-diazo-2-[2-(2-phenylethyl)phenyl]acetate
CID 101211174
3-(N-benzylanilino)-N,N-diethylpropanamide
CID 109030661
(111C)methyl N,N-dibenzylcarbamate
CID 10106358

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(N-benzylanilino)methyl]phenyl]-2-diazo-2-dimethoxyphosphorylethanone?
The IUPAC name of 1-[2-[(N-benzylanilino)methyl]phenyl]-2-diazo-2-dimethoxyphosphorylethanone (CID 85347022) is 1-[2-[(N-benzylanilino)methyl]phenyl]-2-diazo-2-dimethoxyphosphorylethanone.
What is the SMILES notation for 1-[2-[(N-benzylanilino)methyl]phenyl]-2-diazo-2-dimethoxyphosphorylethanone?
The canonical SMILES for 1-[2-[(N-benzylanilino)methyl]phenyl]-2-diazo-2-dimethoxyphosphorylethanone is COP(=O)(OC)C(=[N+]=[N-])C(=O)c1ccccc1CN(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-[(N-benzylanilino)methyl]phenyl]-2-diazo-2-dimethoxyphosphorylethanone?
The InChIKey is ABYFSFUHTKNEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N3O4P/c1-30-32(29,31-2)24(26-25)23(28)22-16-10-9-13-20(22)18-27(21-14-7-4-8-15-21)17-19-11-5-3-6-12-19/h3-16H,17-18H2,1-2H3.
What are the key properties of 1-[2-[(N-benzylanilino)methyl]phenyl]-2-diazo-2-dimethoxyphosphorylethanone?
1-[2-[(N-benzylanilino)methyl]phenyl]-2-diazo-2-dimethoxyphosphorylethanone has a molecular weight of 449.45 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(N-benzylanilino)methyl]phenyl]-2-diazo-2-dimethoxyphosphorylethanone is sourced from PubChem (CID 85347022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).