methyl 2-(2-chlorophenyl)-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]acetate

C22H23ClN6O3 — CID 55677679

IUPACmethyl 2-(2-chlorophenyl)-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(C(=O)Cc2ccc(-n3cnnn3)cc2)CC1
InChIInChI=1S/C22H23ClN6O3/c1-32-22(31)21(18-4-2-3-5-19(18)23)28-12-10-27(11-13-28)20(30)14-16-6-8-17(9-7-16)29-15-24-25-26-29/h2-9,15,21H,10-14H2,1H3
InChIKeyLXWJWZYMRXAPAK-UHFFFAOYSA-N
MW454.92 g/mol
LogP1.92
Rot. Bonds6

About methyl 2-(2-chlorophenyl)-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]acetate

methyl 2-(2-chlorophenyl)-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]acetate (PubChem CID 55677679) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]acetate
PubChem CID55677679
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Namemethyl 2-(2-chlorophenyl)-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(C(=O)Cc2ccc(-n3cnnn3)cc2)CC1
InChIInChI=1S/C22H23ClN6O3/c1-32-22(31)21(18-4-2-3-5-19(18)23)28-12-10-27(11-13-28)20(30)14-16-6-8-17(9-7-16)29-15-24-25-26-29/h2-9,15,21H,10-14H2,1H3
InChIKeyLXWJWZYMRXAPAK-UHFFFAOYSA-N
XLogP1.92
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-(2-chlorophenyl)-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
CID 25471955
1-(4-propylpiperazin-1-yl)-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 39734467
N-benzyl-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]acetamide
CID 55651949
N-benzyl-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidine-4-carboxamide
CID 78858542
1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone;hydrochloride
CID 119423814
methyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 55532998
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 78865874
methyl 2-(2-chlorophenyl)-2-[4-[2-[(2-methylfuran-3-carbonyl)amino]acetyl]piperazin-1-yl]acetate
CID 55821872
methyl 2-(2-chlorophenyl)-2-[4-[2-(2-nitrophenoxy)acetyl]piperazin-1-yl]acetate
CID 55473804
N-[2-(2-fluorophenyl)ethyl]-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidine-4-carboxamide
CID 55778982
methyl (2S)-2-(2-chlorophenyl)-2-(4-phthalazin-1-ylpiperazin-1-yl)acetate
CID 95735599
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 111561769

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]acetate (CID 55677679) is methyl 2-(2-chlorophenyl)-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]acetate is COC(=O)C(c1ccccc1Cl)N1CCN(C(=O)Cc2ccc(-n3cnnn3)cc2)CC1.
What is the InChIKey of methyl 2-(2-chlorophenyl)-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]acetate?
The InChIKey is LXWJWZYMRXAPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c1-32-22(31)21(18-4-2-3-5-19(18)23)28-12-10-27(11-13-28)20(30)14-16-6-8-17(9-7-16)29-15-24-25-26-29/h2-9,15,21H,10-14H2,1H3.
What are the key properties of methyl 2-(2-chlorophenyl)-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]acetate?
methyl 2-(2-chlorophenyl)-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]acetate has a molecular weight of 454.92 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]acetate is sourced from PubChem (CID 55677679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).