4-(4-benzhydrylpiperazin-1-yl)benzene-1,3-diamine

C23H26N4 — CID 54794978

IUPAC4-(4-benzhydrylpiperazin-1-yl)benzene-1,3-diamine
SMILESNc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(N)c1
InChIInChI=1S/C23H26N4/c24-20-11-12-22(21(25)17-20)26-13-15-27(16-14-26)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16,24-25H2
InChIKeyNJRRYYCTJXJRQN-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.76
Rot. Bonds4

About 4-(4-benzhydrylpiperazin-1-yl)benzene-1,3-diamine

4-(4-benzhydrylpiperazin-1-yl)benzene-1,3-diamine (PubChem CID 54794978) has the molecular formula C23H26N4 and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-1-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-1-yl)benzene-1,3-diamine
PubChem CID54794978
Molecular FormulaC23H26N4
Molecular Weight358.49 g/mol
Exact Mass358.22
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)benzene-1,3-diamine
SMILESNc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(N)c1
InChIInChI=1S/C23H26N4/c24-20-11-12-22(21(25)17-20)26-13-15-27(16-14-26)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16,24-25H2
InChIKeyNJRRYYCTJXJRQN-UHFFFAOYSA-N
XLogP3.76
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[5-amino-2-(4-benzhydrylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 100652215
5-amino-2-[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]benzonitrile
CID 68871969
3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]aniline
CID 68872468
4-(4-benzhydrylpiperazin-1-yl)-3-methylbenzaldehyde
CID 2052326
5-(4-benzhydrylpiperazin-1-yl)-4-chloropyridazin-3-amine
CID 138484102
1-(4-benzhydrylpiperazin-1-yl)ethanamine
CID 68974612
1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine
CID 9186905
4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide
CID 5212328
1-benzhydryl-4-methylpiperazine
CID 6726
1-benzhydryl-4-propan-2-ylpiperazine;2-methylpropane
CID 164924895
1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 51542129
4-(1-benzhydrylpiperidin-4-yl)oxyaniline
CID 86008427

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)benzene-1,3-diamine?
The IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)benzene-1,3-diamine (CID 54794978) is 4-(4-benzhydrylpiperazin-1-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-1-yl)benzene-1,3-diamine?
The canonical SMILES for 4-(4-benzhydrylpiperazin-1-yl)benzene-1,3-diamine is Nc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(N)c1.
What is the InChIKey of 4-(4-benzhydrylpiperazin-1-yl)benzene-1,3-diamine?
The InChIKey is NJRRYYCTJXJRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4/c24-20-11-12-22(21(25)17-20)26-13-15-27(16-14-26)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16,24-25H2.
What are the key properties of 4-(4-benzhydrylpiperazin-1-yl)benzene-1,3-diamine?
4-(4-benzhydrylpiperazin-1-yl)benzene-1,3-diamine has a molecular weight of 358.49 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-1-yl)benzene-1,3-diamine is sourced from PubChem (CID 54794978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).