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

C23H33N3O3 — CID 139688012

IUPACN-benzyl-2,5-dibutoxy-4-diazo-N-ethoxycyclohexa-1,5-dien-1-amine
SMILESCCCCOC1=CC(N(Cc2ccccc2)OCC)=C(OCCCC)CC1=[N+]=[N-]
InChIInChI=1S/C23H33N3O3/c1-4-7-14-27-22-17-21(23(16-20(22)25-24)28-15-8-5-2)26(29-6-3)18-19-12-10-9-11-13-19/h9-13,17H,4-8,14-16,18H2,1-3H3
InChIKeyBMYGJVCMAPWGTN-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.24
Rot. Bonds13

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

N-benzyl-2,5-dibutoxy-4-diazo-N-ethoxycyclohexa-1,5-dien-1-amine (PubChem CID 139688012) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-benzyl-2,5-dibutoxy-4-diazo-N-ethoxycyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-benzyl-2,5-dibutoxy-4-diazo-N-ethoxycyclohexa-1,5-dien-1-amine
PubChem CID139688012
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC NameN-benzyl-2,5-dibutoxy-4-diazo-N-ethoxycyclohexa-1,5-dien-1-amine
SMILESCCCCOC1=CC(N(Cc2ccccc2)OCC)=C(OCCCC)CC1=[N+]=[N-]
InChIInChI=1S/C23H33N3O3/c1-4-7-14-27-22-17-21(23(16-20(22)25-24)28-15-8-5-2)26(29-6-3)18-19-12-10-9-11-13-19/h9-13,17H,4-8,14-16,18H2,1-3H3
InChIKeyBMYGJVCMAPWGTN-UHFFFAOYSA-N
XLogP5.24
TPSA67.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,5-dibutoxy-4-diazo-N-ethoxycyclohexa-1,5-dien-1-amine?
The IUPAC name of N-benzyl-2,5-dibutoxy-4-diazo-N-ethoxycyclohexa-1,5-dien-1-amine (CID 139688012) is N-benzyl-2,5-dibutoxy-4-diazo-N-ethoxycyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-benzyl-2,5-dibutoxy-4-diazo-N-ethoxycyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-benzyl-2,5-dibutoxy-4-diazo-N-ethoxycyclohexa-1,5-dien-1-amine is CCCCOC1=CC(N(Cc2ccccc2)OCC)=C(OCCCC)CC1=[N+]=[N-].
What is the InChIKey of N-benzyl-2,5-dibutoxy-4-diazo-N-ethoxycyclohexa-1,5-dien-1-amine?
The InChIKey is BMYGJVCMAPWGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-4-7-14-27-22-17-21(23(16-20(22)25-24)28-15-8-5-2)26(29-6-3)18-19-12-10-9-11-13-19/h9-13,17H,4-8,14-16,18H2,1-3H3.
What are the key properties of N-benzyl-2,5-dibutoxy-4-diazo-N-ethoxycyclohexa-1,5-dien-1-amine?
N-benzyl-2,5-dibutoxy-4-diazo-N-ethoxycyclohexa-1,5-dien-1-amine has a molecular weight of 399.54 g/mol, XLogP of 5.24, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,5-dibutoxy-4-diazo-N-ethoxycyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 139688012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).