1-benzhydryl-4-(3-phenylprop-2-ynyl)piperazine;hydrochloride

C26H27ClN2 — CID 126480014

IUPAC1-benzhydryl-4-(3-phenylprop-2-ynyl)piperazine;hydrochloride
SMILESC(#Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl
InChIInChI=1S/C26H26N2.ClH/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25;/h1-9,11-12,14-17,26H,18-22H2;1H
InChIKeyXPFVOAMFLKJRJM-UHFFFAOYSA-N
MW402.97 g/mol
LogP4.87
Rot. Bonds4

About 1-benzhydryl-4-(3-phenylprop-2-ynyl)piperazine;hydrochloride

1-benzhydryl-4-(3-phenylprop-2-ynyl)piperazine;hydrochloride (PubChem CID 126480014) has the molecular formula C26H27ClN2 and a molecular weight of 402.97 g/mol. Its IUPAC name is 1-benzhydryl-4-(3-phenylprop-2-ynyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-benzhydryl-4-(3-phenylprop-2-ynyl)piperazine;hydrochloride
PubChem CID126480014
Molecular FormulaC26H27ClN2
Molecular Weight402.97 g/mol
Exact Mass402.19
IUPAC Name1-benzhydryl-4-(3-phenylprop-2-ynyl)piperazine;hydrochloride
SMILESC(#Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl
InChIInChI=1S/C26H26N2.ClH/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25;/h1-9,11-12,14-17,26H,18-22H2;1H
InChIKeyXPFVOAMFLKJRJM-UHFFFAOYSA-N
XLogP4.87
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzhydryl-4-but-2-ynylpiperazine
CID 20795218
1-benzhydryl-4-(3-thiophen-2-ylprop-2-ynyl)piperazine
CID 14947204
2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride
CID 16806055
2-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]butanenitrile
CID 63339568
1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea
CID 23381032
1-benzhydryl-4-(4-phenylmethoxybut-2-ynyl)piperazine
CID 3540151
1-benzhydryl-4-ethylpiperazine;ethane
CID 156743025
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine
CID 71411855
1-benzhydryl-4-propan-2-ylpiperazine;2-methylpropane
CID 164924895
1-benzhydryl-4-[[(2R)-oxiran-2-yl]methyl]piperazine
CID 34180767
1-benzhydryl-4-butylpiperazine
CID 13416419
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-(3-phenylprop-2-ynyl)piperazine;hydrochloride?
The IUPAC name of 1-benzhydryl-4-(3-phenylprop-2-ynyl)piperazine;hydrochloride (CID 126480014) is 1-benzhydryl-4-(3-phenylprop-2-ynyl)piperazine;hydrochloride.
What is the SMILES notation for 1-benzhydryl-4-(3-phenylprop-2-ynyl)piperazine;hydrochloride?
The canonical SMILES for 1-benzhydryl-4-(3-phenylprop-2-ynyl)piperazine;hydrochloride is C(#Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl.
What is the InChIKey of 1-benzhydryl-4-(3-phenylprop-2-ynyl)piperazine;hydrochloride?
The InChIKey is XPFVOAMFLKJRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2.ClH/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25;/h1-9,11-12,14-17,26H,18-22H2;1H.
What are the key properties of 1-benzhydryl-4-(3-phenylprop-2-ynyl)piperazine;hydrochloride?
1-benzhydryl-4-(3-phenylprop-2-ynyl)piperazine;hydrochloride has a molecular weight of 402.97 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-(3-phenylprop-2-ynyl)piperazine;hydrochloride is sourced from PubChem (CID 126480014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).