N-benzyl-2,5-dibutoxy-4-diazo-N-ethylcyclohexa-2,5-dien-1-amine

C23H33N3O2 — CID 21470638

IUPACN-benzyl-2,5-dibutoxy-4-diazo-N-ethylcyclohexa-2,5-dien-1-amine
SMILESCCCCOC1=CC(N(CC)Cc2ccccc2)C(OCCCC)=CC1=[N+]=[N-]
InChIInChI=1S/C23H33N3O2/c1-4-7-14-27-22-17-21(23(16-20(22)25-24)28-15-8-5-2)26(6-3)18-19-12-10-9-11-13-19/h9-13,16-17,21H,4-8,14-15,18H2,1-3H3
InChIKeyPMZFBWGQISYMJA-UHFFFAOYSA-N
MW383.54 g/mol
LogP4.96
Rot. Bonds12

About N-benzyl-2,5-dibutoxy-4-diazo-N-ethylcyclohexa-2,5-dien-1-amine

N-benzyl-2,5-dibutoxy-4-diazo-N-ethylcyclohexa-2,5-dien-1-amine (PubChem CID 21470638) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is N-benzyl-2,5-dibutoxy-4-diazo-N-ethylcyclohexa-2,5-dien-1-amine.

Molecular Properties

Compound NameN-benzyl-2,5-dibutoxy-4-diazo-N-ethylcyclohexa-2,5-dien-1-amine
PubChem CID21470638
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC NameN-benzyl-2,5-dibutoxy-4-diazo-N-ethylcyclohexa-2,5-dien-1-amine
SMILESCCCCOC1=CC(N(CC)Cc2ccccc2)C(OCCCC)=CC1=[N+]=[N-]
InChIInChI=1S/C23H33N3O2/c1-4-7-14-27-22-17-21(23(16-20(22)25-24)28-15-8-5-2)26(6-3)18-19-12-10-9-11-13-19/h9-13,16-17,21H,4-8,14-15,18H2,1-3H3
InChIKeyPMZFBWGQISYMJA-UHFFFAOYSA-N
XLogP4.96
TPSA58.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,5-dibutoxy-4-diazo-N-ethylcyclohexa-2,5-dien-1-amine?
The IUPAC name of N-benzyl-2,5-dibutoxy-4-diazo-N-ethylcyclohexa-2,5-dien-1-amine (CID 21470638) is N-benzyl-2,5-dibutoxy-4-diazo-N-ethylcyclohexa-2,5-dien-1-amine.
What is the SMILES notation for N-benzyl-2,5-dibutoxy-4-diazo-N-ethylcyclohexa-2,5-dien-1-amine?
The canonical SMILES for N-benzyl-2,5-dibutoxy-4-diazo-N-ethylcyclohexa-2,5-dien-1-amine is CCCCOC1=CC(N(CC)Cc2ccccc2)C(OCCCC)=CC1=[N+]=[N-].
What is the InChIKey of N-benzyl-2,5-dibutoxy-4-diazo-N-ethylcyclohexa-2,5-dien-1-amine?
The InChIKey is PMZFBWGQISYMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-4-7-14-27-22-17-21(23(16-20(22)25-24)28-15-8-5-2)26(6-3)18-19-12-10-9-11-13-19/h9-13,16-17,21H,4-8,14-15,18H2,1-3H3.
What are the key properties of N-benzyl-2,5-dibutoxy-4-diazo-N-ethylcyclohexa-2,5-dien-1-amine?
N-benzyl-2,5-dibutoxy-4-diazo-N-ethylcyclohexa-2,5-dien-1-amine has a molecular weight of 383.54 g/mol, XLogP of 4.96, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,5-dibutoxy-4-diazo-N-ethylcyclohexa-2,5-dien-1-amine is sourced from PubChem (CID 21470638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).