methyl 2-(benzylamino)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate

C32H32ClN3O2 — CID 67144773

IUPACmethyl 2-(benzylamino)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1NCc1ccccc1
InChIInChI=1S/C32H32ClN3O2/c1-38-32(37)30-16-15-28(21-31(30)34-22-24-7-3-2-4-8-24)36-19-17-35(18-20-36)23-26-9-5-6-10-29(26)25-11-13-27(33)14-12-25/h2-16,21,34H,17-20,22-23H2,1H3
InChIKeyCNURWRVWQNRBDT-UHFFFAOYSA-N
MW526.08 g/mol
LogP6.73
Rot. Bonds8

About methyl 2-(benzylamino)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate

methyl 2-(benzylamino)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate (PubChem CID 67144773) has the molecular formula C32H32ClN3O2 and a molecular weight of 526.08 g/mol. Its IUPAC name is methyl 2-(benzylamino)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-(benzylamino)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate
PubChem CID67144773
Molecular FormulaC32H32ClN3O2
Molecular Weight526.08 g/mol
Exact Mass525.22
IUPAC Namemethyl 2-(benzylamino)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1NCc1ccccc1
InChIInChI=1S/C32H32ClN3O2/c1-38-32(37)30-16-15-28(21-31(30)34-22-24-7-3-2-4-8-24)36-19-17-35(18-20-36)23-26-9-5-6-10-29(26)25-11-13-27(33)14-12-25/h2-16,21,34H,17-20,22-23H2,1H3
InChIKeyCNURWRVWQNRBDT-UHFFFAOYSA-N
XLogP6.73
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.08
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(benzylamino)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate with MolForge

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Related Compounds

methyl 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate
CID 67227610
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[3-(methylamino)phenoxy]benzoate
CID 67227162
tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
CID 67227039
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[3-[2-(dimethylamino)-2-oxoethoxy]phenoxy]benzoate
CID 67227208
tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
CID 67228086
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate
CID 67227051
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate
CID 67227509
1-(4-chlorophenyl)-4-[(2-phenylphenyl)methyl]piperazine
CID 71602582
1-[[2-(4-chlorophenyl)phenyl]methyl]-4-(4-methylphenyl)piperazine
CID 130244404
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid
CID 67226008
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid
CID 67227308
benzene;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-sulfonylbenzamide
CID 174652747

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzylamino)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 2-(benzylamino)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate (CID 67144773) is methyl 2-(benzylamino)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-(benzylamino)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 2-(benzylamino)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1NCc1ccccc1.
What is the InChIKey of methyl 2-(benzylamino)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate?
The InChIKey is CNURWRVWQNRBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O2/c1-38-32(37)30-16-15-28(21-31(30)34-22-24-7-3-2-4-8-24)36-19-17-35(18-20-36)23-26-9-5-6-10-29(26)25-11-13-27(33)14-12-25/h2-16,21,34H,17-20,22-23H2,1H3.
What are the key properties of methyl 2-(benzylamino)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate?
methyl 2-(benzylamino)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate has a molecular weight of 526.08 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylamino)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 67144773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).