3-benzyl-6-decyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine

C23H33N7 — CID 46871968

IUPAC3-benzyl-6-decyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine
SMILESCCCCCCCCCC/N=c1\nc(N)c2ncn(Cc3ccccc3)c2c(N)n1
InChIInChI=1S/C23H33N7/c1-2-3-4-5-6-7-8-12-15-26-23-28-21(24)19-20(22(25)29-23)30(17-27-19)16-18-13-10-9-11-14-18/h9-11,13-14,17H,2-8,12,15-16H2,1H3,(H4,24,25,26,28,29)
InChIKeyHUNOHOMZKVHJFC-UHFFFAOYSA-N
MW407.57 g/mol
LogP4.08
Rot. Bonds11

About 3-benzyl-6-decyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine

3-benzyl-6-decyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine (PubChem CID 46871968) has the molecular formula C23H33N7 and a molecular weight of 407.57 g/mol. Its IUPAC name is 3-benzyl-6-decyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine.

Molecular Properties

Compound Name3-benzyl-6-decyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine
PubChem CID46871968
Molecular FormulaC23H33N7
Molecular Weight407.57 g/mol
Exact Mass407.28
IUPAC Name3-benzyl-6-decyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine
SMILESCCCCCCCCCC/N=c1\nc(N)c2ncn(Cc3ccccc3)c2c(N)n1
InChIInChI=1S/C23H33N7/c1-2-3-4-5-6-7-8-12-15-26-23-28-21(24)19-20(22(25)29-23)30(17-27-19)16-18-13-10-9-11-14-18/h9-11,13-14,17H,2-8,12,15-16H2,1H3,(H4,24,25,26,28,29)
InChIKeyHUNOHOMZKVHJFC-UHFFFAOYSA-N
XLogP4.08
TPSA108.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.57
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-decyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine?
The IUPAC name of 3-benzyl-6-decyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine (CID 46871968) is 3-benzyl-6-decyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine.
What is the SMILES notation for 3-benzyl-6-decyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine?
The canonical SMILES for 3-benzyl-6-decyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine is CCCCCCCCCC/N=c1\nc(N)c2ncn(Cc3ccccc3)c2c(N)n1.
What is the InChIKey of 3-benzyl-6-decyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine?
The InChIKey is HUNOHOMZKVHJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7/c1-2-3-4-5-6-7-8-12-15-26-23-28-21(24)19-20(22(25)29-23)30(17-27-19)16-18-13-10-9-11-14-18/h9-11,13-14,17H,2-8,12,15-16H2,1H3,(H4,24,25,26,28,29).
What are the key properties of 3-benzyl-6-decyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine?
3-benzyl-6-decyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine has a molecular weight of 407.57 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-decyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine is sourced from PubChem (CID 46871968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).