N-(4,4-diphenylbutyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine;hydrochloride

C22H30ClN3 — CID 19820468

IUPACN-(4,4-diphenylbutyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine;hydrochloride
SMILESCl.c1ccc(C(CCCN/C2=N/CCCCCN2)c2ccccc2)cc1
InChIInChI=1S/C22H29N3.ClH/c1-4-11-19(12-5-1)21(20-13-6-2-7-14-20)15-10-18-25-22-23-16-8-3-9-17-24-22;/h1-2,4-7,11-14,21H,3,8-10,15-18H2,(H2,23,24,25);1H
InChIKeyZIYQNXCKSAAGKD-UHFFFAOYSA-N
MW371.96 g/mol
LogP4.74
Rot. Bonds6

About N-(4,4-diphenylbutyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine;hydrochloride

N-(4,4-diphenylbutyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine;hydrochloride (PubChem CID 19820468) has the molecular formula C22H30ClN3 and a molecular weight of 371.96 g/mol. Its IUPAC name is N-(4,4-diphenylbutyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine;hydrochloride.

Molecular Properties

Compound NameN-(4,4-diphenylbutyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine;hydrochloride
PubChem CID19820468
Molecular FormulaC22H30ClN3
Molecular Weight371.96 g/mol
Exact Mass371.21
IUPAC NameN-(4,4-diphenylbutyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine;hydrochloride
SMILESCl.c1ccc(C(CCCN/C2=N/CCCCCN2)c2ccccc2)cc1
InChIInChI=1S/C22H29N3.ClH/c1-4-11-19(12-5-1)21(20-13-6-2-7-14-20)15-10-18-25-22-23-16-8-3-9-17-24-22;/h1-2,4-7,11-14,21H,3,8-10,15-18H2,(H2,23,24,25);1H
InChIKeyZIYQNXCKSAAGKD-UHFFFAOYSA-N
XLogP4.74
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.96
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4,4-diphenylbutyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4,4-diphenylbutyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine;hydrochloride?
The IUPAC name of N-(4,4-diphenylbutyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine;hydrochloride (CID 19820468) is N-(4,4-diphenylbutyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine;hydrochloride.
What is the SMILES notation for N-(4,4-diphenylbutyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine;hydrochloride?
The canonical SMILES for N-(4,4-diphenylbutyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine;hydrochloride is Cl.c1ccc(C(CCCN/C2=N/CCCCCN2)c2ccccc2)cc1.
What is the InChIKey of N-(4,4-diphenylbutyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine;hydrochloride?
The InChIKey is ZIYQNXCKSAAGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3.ClH/c1-4-11-19(12-5-1)21(20-13-6-2-7-14-20)15-10-18-25-22-23-16-8-3-9-17-24-22;/h1-2,4-7,11-14,21H,3,8-10,15-18H2,(H2,23,24,25);1H.
What are the key properties of N-(4,4-diphenylbutyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine;hydrochloride?
N-(4,4-diphenylbutyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine;hydrochloride has a molecular weight of 371.96 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-diphenylbutyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine;hydrochloride is sourced from PubChem (CID 19820468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).