1-[1-(1-benzyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazine

C22H28N6O — CID 3209622

IUPAC1-[1-(1-benzyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazine
SMILESCCC(c1nnnn1Cc1ccccc1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H28N6O/c1-3-21(22-23-24-25-28(22)17-18-7-5-4-6-8-18)27-15-13-26(14-16-27)19-9-11-20(29-2)12-10-19/h4-12,21H,3,13-17H2,1-2H3
InChIKeyOITPKKAIKLDVDG-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.00
Rot. Bonds7

About 1-[1-(1-benzyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazine

1-[1-(1-benzyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 3209622) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-[1-(1-benzyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[1-(1-benzyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazine
PubChem CID3209622
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name1-[1-(1-benzyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazine
SMILESCCC(c1nnnn1Cc1ccccc1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H28N6O/c1-3-21(22-23-24-25-28(22)17-18-7-5-4-6-8-18)27-15-13-26(14-16-27)19-9-11-20(29-2)12-10-19/h4-12,21H,3,13-17H2,1-2H3
InChIKeyOITPKKAIKLDVDG-UHFFFAOYSA-N
XLogP3.00
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Vofopitant
CID 6918331
Vofopitant Dihydrochloride
CID 6918330
(18F)Spa-RQ
CID 6914513
1-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-butyl}-4-(2-methoxy-phenyl)-piperazine
CID 646026
Ethyl 2-[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate
CID 1438461
4-[5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 662205
1-(1-(4-methoxyphenyl)-1H-tetrazol-5-yl)-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinoline
CID 4519665
1-[(2,3-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-phenyl-piperazine
CID 650046
1-(4-methoxyphenyl)-5-phenyl-1H-tetrazole
CID 759777
Benzenamine, 4-methyl-N-[2-[1-(4-methoxyphenyl)-5-tetrazolyl]ethenyl]-
CID 5377685
(2S,3S)-N-[[5-(5-cyclopropyltetrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 22880715
(2S,3S)-N-[[5-(5-ethyltetrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 45259228

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[1-(1-benzyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazine (CID 3209622) is 1-[1-(1-benzyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[1-(1-benzyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[1-(1-benzyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazine is CCC(c1nnnn1Cc1ccccc1)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[1-(1-benzyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is OITPKKAIKLDVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-3-21(22-23-24-25-28(22)17-18-7-5-4-6-8-18)27-15-13-26(14-16-27)19-9-11-20(29-2)12-10-19/h4-12,21H,3,13-17H2,1-2H3.
What are the key properties of 1-[1-(1-benzyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazine?
1-[1-(1-benzyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 392.51 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 3209622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).