2-N-(benzylideneamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-diamine

C24H25N5 — CID 3708599

IUPAC2-N-(benzylideneamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-diamine
SMILESNc1nc(NN=Cc2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C24H25N5/c25-22-20-21(27-23(28-22)29-26-16-17-9-3-1-4-10-17)19-12-6-5-11-18(19)15-24(20)13-7-2-8-14-24/h1,3-6,9-12,16H,2,7-8,13-15H2,(H3,25,27,28,29)
InChIKeyCIGHAFKAXROFEK-UHFFFAOYSA-N
MW383.50 g/mol
LogP4.93
Rot. Bonds3

About 2-N-(benzylideneamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-diamine

2-N-(benzylideneamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-diamine (PubChem CID 3708599) has the molecular formula C24H25N5 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-N-(benzylideneamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-diamine.

Molecular Properties

Compound Name2-N-(benzylideneamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-diamine
PubChem CID3708599
Molecular FormulaC24H25N5
Molecular Weight383.50 g/mol
Exact Mass383.21
IUPAC Name2-N-(benzylideneamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-diamine
SMILESNc1nc(NN=Cc2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C24H25N5/c25-22-20-21(27-23(28-22)29-26-16-17-9-3-1-4-10-17)19-12-6-5-11-18(19)15-24(20)13-7-2-8-14-24/h1,3-6,9-12,16H,2,7-8,13-15H2,(H3,25,27,28,29)
InChIKeyCIGHAFKAXROFEK-UHFFFAOYSA-N
XLogP4.93
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-N-(benzylideneamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-diamine?
The IUPAC name of 2-N-(benzylideneamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-diamine (CID 3708599) is 2-N-(benzylideneamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-diamine.
What is the SMILES notation for 2-N-(benzylideneamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-diamine?
The canonical SMILES for 2-N-(benzylideneamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-diamine is Nc1nc(NN=Cc2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-N-(benzylideneamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-diamine?
The InChIKey is CIGHAFKAXROFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5/c25-22-20-21(27-23(28-22)29-26-16-17-9-3-1-4-10-17)19-12-6-5-11-18(19)15-24(20)13-7-2-8-14-24/h1,3-6,9-12,16H,2,7-8,13-15H2,(H3,25,27,28,29).
What are the key properties of 2-N-(benzylideneamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-diamine?
2-N-(benzylideneamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-diamine has a molecular weight of 383.50 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(benzylideneamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-diamine is sourced from PubChem (CID 3708599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).