3-[[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile

C22H24ClN7O — CID 3229235

IUPAC3-[[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile
SMILESCOCCn1nnnc1C(c1cccc(C#N)c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H24ClN7O/c1-31-13-12-30-22(25-26-27-30)21(18-5-2-4-17(14-18)16-24)29-10-8-28(9-11-29)20-7-3-6-19(23)15-20/h2-7,14-15,21H,8-13H2,1H3
InChIKeyMWMHMHRUHYDDOB-UHFFFAOYSA-N
MW437.94 g/mol
LogP2.76
Rot. Bonds7

About 3-[[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile

3-[[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile (PubChem CID 3229235) has the molecular formula C22H24ClN7O and a molecular weight of 437.94 g/mol. Its IUPAC name is 3-[[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile
PubChem CID3229235
Molecular FormulaC22H24ClN7O
Molecular Weight437.94 g/mol
Exact Mass437.17
IUPAC Name3-[[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile
SMILESCOCCn1nnnc1C(c1cccc(C#N)c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H24ClN7O/c1-31-13-12-30-22(25-26-27-30)21(18-5-2-4-17(14-18)16-24)29-10-8-28(9-11-29)20-7-3-6-19(23)15-20/h2-7,14-15,21H,8-13H2,1H3
InChIKeyMWMHMHRUHYDDOB-UHFFFAOYSA-N
XLogP2.76
TPSA83.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.94
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile with MolForge

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Related Compounds

1-(3-chlorophenyl)-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 51684897
3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile chloride
CID 53346857
1-(3-chlorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171668302
3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 1437603
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine
CID 3209327
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine
CID 3209273
1-[(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3209292
3-[(1-benzyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]benzonitrile;hydrochloride
CID 6602681
1-[(S)-(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 1499515
1-[(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 3842641
1-benzyl-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 3209274
1-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 51685851

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile (CID 3229235) is 3-[[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile is COCCn1nnnc1C(c1cccc(C#N)c1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile?
The InChIKey is MWMHMHRUHYDDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O/c1-31-13-12-30-22(25-26-27-30)21(18-5-2-4-17(14-18)16-24)29-10-8-28(9-11-29)20-7-3-6-19(23)15-20/h2-7,14-15,21H,8-13H2,1H3.
What are the key properties of 3-[[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile?
3-[[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile has a molecular weight of 437.94 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile is sourced from PubChem (CID 3229235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).