(2S)-1-benzhydrylpiperazine-2-carbonitrile;dihydrochloride

C18H21Cl2N3 — CID 178079938

IUPAC(2S)-1-benzhydrylpiperazine-2-carbonitrile;dihydrochloride
SMILESCl.Cl.N#C[C@@H]1CNCCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19N3.2ClH/c19-13-17-14-20-11-12-21(17)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16;;/h1-10,17-18,20H,11-12,14H2;2*1H/t17-;;/m1../s1
InChIKeyTYVGTHZCYFUAIV-ZEECNFPPSA-N
MW350.29 g/mol
LogP3.42
Rot. Bonds3

About (2S)-1-benzhydrylpiperazine-2-carbonitrile;dihydrochloride

(2S)-1-benzhydrylpiperazine-2-carbonitrile;dihydrochloride (PubChem CID 178079938) has the molecular formula C18H21Cl2N3 and a molecular weight of 350.29 g/mol. Its IUPAC name is (2S)-1-benzhydrylpiperazine-2-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name(2S)-1-benzhydrylpiperazine-2-carbonitrile;dihydrochloride
PubChem CID178079938
Molecular FormulaC18H21Cl2N3
Molecular Weight350.29 g/mol
Exact Mass349.11
IUPAC Name(2S)-1-benzhydrylpiperazine-2-carbonitrile;dihydrochloride
SMILESCl.Cl.N#C[C@@H]1CNCCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19N3.2ClH/c19-13-17-14-20-11-12-21(17)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16;;/h1-10,17-18,20H,11-12,14H2;2*1H/t17-;;/m1../s1
InChIKeyTYVGTHZCYFUAIV-ZEECNFPPSA-N
XLogP3.42
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-benzhydrylpiperazine-2-carbonitrile;dihydrochloride 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 (2S)-1-benzhydrylpiperazine-2-carbonitrile;dihydrochloride?
The IUPAC name of (2S)-1-benzhydrylpiperazine-2-carbonitrile;dihydrochloride (CID 178079938) is (2S)-1-benzhydrylpiperazine-2-carbonitrile;dihydrochloride.
What is the SMILES notation for (2S)-1-benzhydrylpiperazine-2-carbonitrile;dihydrochloride?
The canonical SMILES for (2S)-1-benzhydrylpiperazine-2-carbonitrile;dihydrochloride is Cl.Cl.N#C[C@@H]1CNCCN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-1-benzhydrylpiperazine-2-carbonitrile;dihydrochloride?
The InChIKey is TYVGTHZCYFUAIV-ZEECNFPPSA-N. The full InChI is InChI=1S/C18H19N3.2ClH/c19-13-17-14-20-11-12-21(17)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16;;/h1-10,17-18,20H,11-12,14H2;2*1H/t17-;;/m1../s1.
What are the key properties of (2S)-1-benzhydrylpiperazine-2-carbonitrile;dihydrochloride?
(2S)-1-benzhydrylpiperazine-2-carbonitrile;dihydrochloride has a molecular weight of 350.29 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzhydrylpiperazine-2-carbonitrile;dihydrochloride is sourced from PubChem (CID 178079938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).