N-(2,5-dibutoxy-4-diazocyclohexa-2,5-dien-1-ylidene)benzamide

C21H25N3O3 — CID 138398270

IUPACN-(2,5-dibutoxy-4-diazocyclohexa-2,5-dien-1-ylidene)benzamide
SMILESCCCCOC1=C/C(=N\C(=O)c2ccccc2)C(OCCCC)=CC1=[N+]=[N-]
InChIInChI=1S/C21H25N3O3/c1-3-5-12-26-19-15-18(24-22)20(27-13-6-4-2)14-17(19)23-21(25)16-10-8-7-9-11-16/h7-11,14-15H,3-6,12-13H2,1-2H3/b23-17+
InChIKeyJKRUPKVOFQRUIG-HAVVHWLPSA-N
MW367.45 g/mol
LogP4.35
Rot. Bonds9

About N-(2,5-dibutoxy-4-diazocyclohexa-2,5-dien-1-ylidene)benzamide

N-(2,5-dibutoxy-4-diazocyclohexa-2,5-dien-1-ylidene)benzamide (PubChem CID 138398270) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-(2,5-dibutoxy-4-diazocyclohexa-2,5-dien-1-ylidene)benzamide.

Molecular Properties

Compound NameN-(2,5-dibutoxy-4-diazocyclohexa-2,5-dien-1-ylidene)benzamide
PubChem CID138398270
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-(2,5-dibutoxy-4-diazocyclohexa-2,5-dien-1-ylidene)benzamide
SMILESCCCCOC1=C/C(=N\C(=O)c2ccccc2)C(OCCCC)=CC1=[N+]=[N-]
InChIInChI=1S/C21H25N3O3/c1-3-5-12-26-19-15-18(24-22)20(27-13-6-4-2)14-17(19)23-21(25)16-10-8-7-9-11-16/h7-11,14-15H,3-6,12-13H2,1-2H3/b23-17+
InChIKeyJKRUPKVOFQRUIG-HAVVHWLPSA-N
XLogP4.35
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

acetic acid;butoxybenzene
CID 162338086
(111C)butyl benzoate
CID 11994383
butyl hydrogen carbonate;1-phenylethanone
CID 161206169
(4-benzoylphenoxy)-butyltin
CID 59488003
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
N-(tributyl-lambda5-phosphanylidene)benzamide
CID 14957418
4-benzoyl-3-butoxybenzoic acid
CID 21440121
[2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone
CID 101304169
butyl 3-azido-2-hydroxy-3-phenylpropanoate
CID 20606299
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dibutoxy-4-diazocyclohexa-2,5-dien-1-ylidene)benzamide?
The IUPAC name of N-(2,5-dibutoxy-4-diazocyclohexa-2,5-dien-1-ylidene)benzamide (CID 138398270) is N-(2,5-dibutoxy-4-diazocyclohexa-2,5-dien-1-ylidene)benzamide.
What is the SMILES notation for N-(2,5-dibutoxy-4-diazocyclohexa-2,5-dien-1-ylidene)benzamide?
The canonical SMILES for N-(2,5-dibutoxy-4-diazocyclohexa-2,5-dien-1-ylidene)benzamide is CCCCOC1=C/C(=N\C(=O)c2ccccc2)C(OCCCC)=CC1=[N+]=[N-].
What is the InChIKey of N-(2,5-dibutoxy-4-diazocyclohexa-2,5-dien-1-ylidene)benzamide?
The InChIKey is JKRUPKVOFQRUIG-HAVVHWLPSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-3-5-12-26-19-15-18(24-22)20(27-13-6-4-2)14-17(19)23-21(25)16-10-8-7-9-11-16/h7-11,14-15H,3-6,12-13H2,1-2H3/b23-17+.
What are the key properties of N-(2,5-dibutoxy-4-diazocyclohexa-2,5-dien-1-ylidene)benzamide?
N-(2,5-dibutoxy-4-diazocyclohexa-2,5-dien-1-ylidene)benzamide has a molecular weight of 367.45 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dibutoxy-4-diazocyclohexa-2,5-dien-1-ylidene)benzamide is sourced from PubChem (CID 138398270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).