2-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)benzamide

C27H28ClN7O2 — CID 19922879

IUPAC2-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccccc1OCCN1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28ClN7O2/c28-22-11-9-20(10-12-22)23-6-2-1-5-21(23)19-35-15-13-34(14-16-35)17-18-37-25-8-4-3-7-24(25)26(36)29-27-30-32-33-31-27/h1-12H,13-19H2,(H2,29,30,31,32,33,36)
InChIKeyVGTRBQSRMGDHPJ-UHFFFAOYSA-N
MW518.02 g/mol
LogP3.97
Rot. Bonds9

About 2-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)benzamide

2-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 19922879) has the molecular formula C27H28ClN7O2 and a molecular weight of 518.02 g/mol. Its IUPAC name is 2-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name2-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID19922879
Molecular FormulaC27H28ClN7O2
Molecular Weight518.02 g/mol
Exact Mass517.20
IUPAC Name2-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccccc1OCCN1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28ClN7O2/c28-22-11-9-20(10-12-22)23-6-2-1-5-21(23)19-35-15-13-34(14-16-35)17-18-37-25-8-4-3-7-24(25)26(36)29-27-30-32-33-31-27/h1-12H,13-19H2,(H2,29,30,31,32,33,36)
InChIKeyVGTRBQSRMGDHPJ-UHFFFAOYSA-N
XLogP3.97
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.02
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanol
CID 18435678
1-N,2-N-bis(2H-tetrazol-5-yl)benzene-1,2-dicarboxamide
CID 3402764
2-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoic acid
CID 23009919
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate
CID 67227509
2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(2H-tetrazol-5-yl)benzamide
CID 69145828
methyl 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate
CID 67227610
1-[2-(4-chlorophenoxy)ethyl]-4-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 24733013
1-[2-[4-[(2-phenyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)-2H-naphthalene-1-carboxamide
CID 67790259
2-[[5-chloro-2-(2-morpholin-4-ylethoxy)phenyl]methoxy]-N-pyridin-3-ylbenzamide
CID 118911706
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]benzoic acid
CID 22680945
1-(4-chlorophenyl)-4-[(2-phenylphenyl)methyl]piperazine
CID 71602582
methyl 2-(benzylamino)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate
CID 67144773

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 2-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)benzamide (CID 19922879) is 2-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 2-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 2-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccccc1OCCN1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is VGTRBQSRMGDHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O2/c28-22-11-9-20(10-12-22)23-6-2-1-5-21(23)19-35-15-13-34(14-16-35)17-18-37-25-8-4-3-7-24(25)26(36)29-27-30-32-33-31-27/h1-12H,13-19H2,(H2,29,30,31,32,33,36).
What are the key properties of 2-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)benzamide?
2-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 518.02 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 19922879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).