[4-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride

C26H29ClN6O3 — CID 6602594

IUPAC[4-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
SMILESCCOc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1.Cl
InChIInChI=1S/C26H28N6O3.ClH/c1-2-34-22-12-10-21(11-13-22)24(25-27-28-29-32(25)19-20-7-4-3-5-8-20)30-14-16-31(17-15-30)26(33)23-9-6-18-35-23;/h3-13,18,24H,2,14-17,19H2,1H3;1H
InChIKeyAAXMDUFSNAUODX-UHFFFAOYSA-N
MW509.01 g/mol
LogP3.68
Rot. Bonds8

About [4-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride

[4-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride (PubChem CID 6602594) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is [4-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
PubChem CID6602594
Molecular FormulaC26H29ClN6O3
Molecular Weight509.01 g/mol
Exact Mass508.20
IUPAC Name[4-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
SMILESCCOc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1.Cl
InChIInChI=1S/C26H28N6O3.ClH/c1-2-34-22-12-10-21(11-13-22)24(25-27-28-29-32(25)19-20-7-4-3-5-8-20)30-14-16-31(17-15-30)26(33)23-9-6-18-35-23;/h3-13,18,24H,2,14-17,19H2,1H3;1H
InChIKeyAAXMDUFSNAUODX-UHFFFAOYSA-N
XLogP3.68
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

{4-[1-(1-Cyclohexyl-1H-tetrazol-5-yl)-butyl]-piperazin-1-yl}-furan-2-yl-methanone
CID 24792460
1-[(3-Benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-(2-furoyl)piperazine
CID 16189788
Furan-2-yl-{4-[phenyl-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazin-1-yl}-methanone
CID 646537
Furan-2-yl-{4-[(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-piperazin-1-yl}-methanone
CID 648185
Furan-2-yl-(4-{[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-p-tolyl-methyl}-piperazin-1-yl)-methanone
CID 648836
[(1-tert-Butyl-1H-tetrazol-5-yl)-(4-fluoro-phenyl)-methyl]-furan-2-ylmethyl-(3-methoxy-benzyl)-amine
CID 648894
Furan-2-yl-{4-[3-methyl-1-(1-phenethyl-1H-tetrazol-5-yl)-butyl]-piperazin-1-yl}-methanone
CID 650696
(4-{1-[1-(4-Fluoro-benzyl)-1H-tetrazol-5-yl]-2-methyl-propyl}-piperazin-1-yl)-furan-2-yl-methanone
CID 651772
(4-{(4-Chloro-phenyl)-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-piperazin-1-yl)-furan-2-yl-methanone
CID 655364
(4-{(4-Dimethylamino-phenyl)-[1-(3-methyl-butyl)-1H-tetrazol-5-yl]-methyl}-piperazin-1-yl)-furan-2-yl-methanone
CID 655528
(4-{(4-Fluoro-phenyl)-[1-(3-methyl-butyl)-1H-tetrazol-5-yl]-methyl}-piperazin-1-yl)-furan-2-yl-methanone
CID 655575
2-Ethoxy-N-[9-(1-furan-2-ylmethyl-1H-tetrazol-5-ylmethyl)-9-aza-bicyclo[3.3.1]non-3-yl]-benzamide
CID 655889

Frequently Asked Questions

What is the IUPAC name of [4-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
The IUPAC name of [4-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride (CID 6602594) is [4-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride.
What is the SMILES notation for [4-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
The canonical SMILES for [4-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride is CCOc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1.Cl.
What is the InChIKey of [4-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
The InChIKey is AAXMDUFSNAUODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3.ClH/c1-2-34-22-12-10-21(11-13-22)24(25-27-28-29-32(25)19-20-7-4-3-5-8-20)30-14-16-31(17-15-30)26(33)23-9-6-18-35-23;/h3-13,18,24H,2,14-17,19H2,1H3;1H.
What are the key properties of [4-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
[4-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride has a molecular weight of 509.01 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride is sourced from PubChem (CID 6602594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).