1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]-4-ethylpiperazine

C22H25ClN6O2 — CID 3210197

IUPAC1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]-4-ethylpiperazine
SMILESCCN1CCN(C(c2ccc(Cl)cc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H25ClN6O2/c1-2-27-9-11-28(12-10-27)21(17-4-6-18(23)7-5-17)22-24-25-26-29(22)14-16-3-8-19-20(13-16)31-15-30-19/h3-8,13,21H,2,9-12,14-15H2,1H3
InChIKeyQTASYEJHAMFAKO-UHFFFAOYSA-N
MW440.94 g/mol
LogP2.83
Rot. Bonds6

About 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]-4-ethylpiperazine

1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]-4-ethylpiperazine (PubChem CID 3210197) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]-4-ethylpiperazine
PubChem CID3210197
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC Name1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]-4-ethylpiperazine
SMILESCCN1CCN(C(c2ccc(Cl)cc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H25ClN6O2/c1-2-27-9-11-28(12-10-27)21(17-4-6-18(23)7-5-17)22-24-25-26-29(22)14-16-3-8-19-20(13-16)31-15-30-19/h3-8,13,21H,2,9-12,14-15H2,1H3
InChIKeyQTASYEJHAMFAKO-UHFFFAOYSA-N
XLogP2.83
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine
CID 1447600
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
CID 3209689
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine
CID 1447418
1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine
CID 1447572
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride
CID 53350700
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-ethylpiperazine
CID 1447498
1-[(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 3210088
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 857816
1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 3209101
1-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 51685851
1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride
CID 171669823
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-ethylpiperazine
CID 7396387

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]-4-ethylpiperazine?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]-4-ethylpiperazine (CID 3210197) is 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]-4-ethylpiperazine?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]-4-ethylpiperazine is CCN1CCN(C(c2ccc(Cl)cc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]-4-ethylpiperazine?
The InChIKey is QTASYEJHAMFAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c1-2-27-9-11-28(12-10-27)21(17-4-6-18(23)7-5-17)22-24-25-26-29(22)14-16-3-8-19-20(13-16)31-15-30-19/h3-8,13,21H,2,9-12,14-15H2,1H3.
What are the key properties of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]-4-ethylpiperazine?
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]-4-ethylpiperazine has a molecular weight of 440.94 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]-4-ethylpiperazine is sourced from PubChem (CID 3210197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).