2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride

C28H33Cl2N3O — CID 70087282

IUPAC2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride
SMILESCc1cc(C)c(NC(=O)CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c(C)c1.Cl
InChIInChI=1S/C28H32ClN3O.ClH/c1-20-17-21(2)27(22(3)18-20)30-26(33)19-31-13-15-32(16-14-31)28(23-7-5-4-6-8-23)24-9-11-25(29)12-10-24;/h4-12,17-18,28H,13-16,19H2,1-3H3,(H,30,33);1H
InChIKeyVUIIMRCFAWTJKT-UHFFFAOYSA-N
MW498.50 g/mol
LogP6.03
Rot. Bonds6

About 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride

2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride (PubChem CID 70087282) has the molecular formula C28H33Cl2N3O and a molecular weight of 498.50 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride
PubChem CID70087282
Molecular FormulaC28H33Cl2N3O
Molecular Weight498.50 g/mol
Exact Mass497.20
IUPAC Name2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride
SMILESCc1cc(C)c(NC(=O)CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c(C)c1.Cl
InChIInChI=1S/C28H32ClN3O.ClH/c1-20-17-21(2)27(22(3)18-20)30-26(33)19-31-13-15-32(16-14-31)28(23-7-5-4-6-8-23)24-9-11-25(29)12-10-24;/h4-12,17-18,28H,13-16,19H2,1-3H3,(H,30,33);1H
InChIKeyVUIIMRCFAWTJKT-UHFFFAOYSA-N
XLogP6.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride?
The IUPAC name of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride (CID 70087282) is 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride is Cc1cc(C)c(NC(=O)CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c(C)c1.Cl.
What is the InChIKey of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride?
The InChIKey is VUIIMRCFAWTJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O.ClH/c1-20-17-21(2)27(22(3)18-20)30-26(33)19-31-13-15-32(16-14-31)28(23-7-5-4-6-8-23)24-9-11-25(29)12-10-24;/h4-12,17-18,28H,13-16,19H2,1-3H3,(H,30,33);1H.
What are the key properties of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride?
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride has a molecular weight of 498.50 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 70087282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).