N-(4-diazo-2,5-dipropoxycyclohexa-1,5-dien-1-yl)-4-methylbenzamide

C20H25N3O3 — CID 139703273

IUPACN-(4-diazo-2,5-dipropoxycyclohexa-1,5-dien-1-yl)-4-methylbenzamide
SMILESCCCOC1=CC(NC(=O)c2ccc(C)cc2)=C(OCCC)CC1=[N+]=[N-]
InChIInChI=1S/C20H25N3O3/c1-4-10-25-18-13-17(23-21)19(26-11-5-2)12-16(18)22-20(24)15-8-6-14(3)7-9-15/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,22,24)
InChIKeyLWERPIKMYOFYMD-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.75
Rot. Bonds8

About N-(4-diazo-2,5-dipropoxycyclohexa-1,5-dien-1-yl)-4-methylbenzamide

N-(4-diazo-2,5-dipropoxycyclohexa-1,5-dien-1-yl)-4-methylbenzamide (PubChem CID 139703273) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-(4-diazo-2,5-dipropoxycyclohexa-1,5-dien-1-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(4-diazo-2,5-dipropoxycyclohexa-1,5-dien-1-yl)-4-methylbenzamide
PubChem CID139703273
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC NameN-(4-diazo-2,5-dipropoxycyclohexa-1,5-dien-1-yl)-4-methylbenzamide
SMILESCCCOC1=CC(NC(=O)c2ccc(C)cc2)=C(OCCC)CC1=[N+]=[N-]
InChIInChI=1S/C20H25N3O3/c1-4-10-25-18-13-17(23-21)19(26-11-5-2)12-16(18)22-20(24)15-8-6-14(3)7-9-15/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,22,24)
InChIKeyLWERPIKMYOFYMD-UHFFFAOYSA-N
XLogP3.75
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(2-propoxyphenyl)methylideneamino]benzamide
CID 5131862
N-[(Z)-(4-methylphenyl)methylideneamino]-4-propoxybenzamide
CID 92658946
4-bromo-N-(2-ethoxy-5-methylphenyl)benzamide
CID 868412
4-propoxy-N-[5-[(4-propoxybenzoyl)amino]naphthalen-1-yl]benzamide
CID 4939588
N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide
CID 46762058
N-(3,5-dimethylphenyl)-3-methoxy-4-propoxybenzamide
CID 2683270
4-(4-methylphenyl)-4-oxo-N-(4-propoxyphenyl)butanamide
CID 110493382
N-(2-ethyl-5-methylphenyl)-4-methylbenzamide
CID 130461035
4-methyl-N-(6-propoxy-1,3-benzothiazol-2-yl)benzamide
CID 19213723
N-(4-methylphenyl)-4-(pentanoylamino)benzamide
CID 4630697
N-(2-ethoxypyrimidin-5-yl)-4-methylbenzamide
CID 122301767
3-bromo-N-(2,5-dimethylphenyl)-4-propoxybenzamide
CID 17342692

Frequently Asked Questions

What is the IUPAC name of N-(4-diazo-2,5-dipropoxycyclohexa-1,5-dien-1-yl)-4-methylbenzamide?
The IUPAC name of N-(4-diazo-2,5-dipropoxycyclohexa-1,5-dien-1-yl)-4-methylbenzamide (CID 139703273) is N-(4-diazo-2,5-dipropoxycyclohexa-1,5-dien-1-yl)-4-methylbenzamide.
What is the SMILES notation for N-(4-diazo-2,5-dipropoxycyclohexa-1,5-dien-1-yl)-4-methylbenzamide?
The canonical SMILES for N-(4-diazo-2,5-dipropoxycyclohexa-1,5-dien-1-yl)-4-methylbenzamide is CCCOC1=CC(NC(=O)c2ccc(C)cc2)=C(OCCC)CC1=[N+]=[N-].
What is the InChIKey of N-(4-diazo-2,5-dipropoxycyclohexa-1,5-dien-1-yl)-4-methylbenzamide?
The InChIKey is LWERPIKMYOFYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-4-10-25-18-13-17(23-21)19(26-11-5-2)12-16(18)22-20(24)15-8-6-14(3)7-9-15/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,22,24).
What are the key properties of N-(4-diazo-2,5-dipropoxycyclohexa-1,5-dien-1-yl)-4-methylbenzamide?
N-(4-diazo-2,5-dipropoxycyclohexa-1,5-dien-1-yl)-4-methylbenzamide has a molecular weight of 355.44 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-diazo-2,5-dipropoxycyclohexa-1,5-dien-1-yl)-4-methylbenzamide is sourced from PubChem (CID 139703273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).