1-benzyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine

C23H30N6O2 — CID 3210595

IUPAC1-benzyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine
SMILESCOc1ccc(CCn2nnnc2CN2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H30N6O2/c1-30-21-9-8-19(16-22(21)31-2)10-11-29-23(24-25-26-29)18-28-14-12-27(13-15-28)17-20-6-4-3-5-7-20/h3-9,16H,10-15,17-18H2,1-2H3
InChIKeyBYDAWCDPNMWWQD-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.25
Rot. Bonds9

About 1-benzyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine

1-benzyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine (PubChem CID 3210595) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-benzyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine
PubChem CID3210595
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name1-benzyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine
SMILESCOc1ccc(CCn2nnnc2CN2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H30N6O2/c1-30-21-9-8-19(16-22(21)31-2)10-11-29-23(24-25-26-29)18-28-14-12-27(13-15-28)17-20-6-4-3-5-7-20/h3-9,16H,10-15,17-18H2,1-2H3
InChIKeyBYDAWCDPNMWWQD-UHFFFAOYSA-N
XLogP2.25
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine
CID 3210591
1-(4-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 1449048
1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane
CID 1454749
1-[(1-cyclopropyltetrazol-5-yl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 55551241
1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidin-4-ol
CID 1454747
1-benzyl-4-[(R)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 51625873
1-[3-(3,4-dimethoxyphenyl)propyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 18933219
1-(2,3-dimethylphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 4990315
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 39963411
2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 858122
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865
1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 3210562

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-benzyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine (CID 3210595) is 1-benzyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine is COc1ccc(CCn2nnnc2CN2CCN(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of 1-benzyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine?
The InChIKey is BYDAWCDPNMWWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-30-21-9-8-19(16-22(21)31-2)10-11-29-23(24-25-26-29)18-28-14-12-27(13-15-28)17-20-6-4-3-5-7-20/h3-9,16H,10-15,17-18H2,1-2H3.
What are the key properties of 1-benzyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine?
1-benzyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine has a molecular weight of 422.53 g/mol, XLogP of 2.25, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 3210595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).