1-(2,3-dimethylphenyl)-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine

C23H36N6O — CID 7388935

IUPAC1-(2,3-dimethylphenyl)-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine
SMILESCc1cccc(N2CCN([C@@H](CC(C)C)c3nnnn3C[C@H]3CCCO3)CC2)c1C
InChIInChI=1S/C23H36N6O/c1-17(2)15-22(23-24-25-26-29(23)16-20-8-6-14-30-20)28-12-10-27(11-13-28)21-9-5-7-18(3)19(21)4/h5,7,9,17,20,22H,6,8,10-16H2,1-4H3/t20-,22+/m1/s1
InChIKeyVICWTQCJWGFJKU-IRLDBZIGSA-N
MW412.58 g/mol
LogP3.38
Rot. Bonds7

About 1-(2,3-dimethylphenyl)-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine

1-(2,3-dimethylphenyl)-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine (PubChem CID 7388935) has the molecular formula C23H36N6O and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine
PubChem CID7388935
Molecular FormulaC23H36N6O
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC Name1-(2,3-dimethylphenyl)-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine
SMILESCc1cccc(N2CCN([C@@H](CC(C)C)c3nnnn3C[C@H]3CCCO3)CC2)c1C
InChIInChI=1S/C23H36N6O/c1-17(2)15-22(23-24-25-26-29(23)16-20-8-6-14-30-20)28-12-10-27(11-13-28)21-9-5-7-18(3)19(21)4/h5,7,9,17,20,22H,6,8,10-16H2,1-4H3/t20-,22+/m1/s1
InChIKeyVICWTQCJWGFJKU-IRLDBZIGSA-N
XLogP3.38
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-methoxyphenyl)-4-[(1R)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine
CID 51685928
1-ethyl-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 3209506
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3182888
3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1159130
1-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 7388864
1-[(1S)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 7388858
1-(4-fluorophenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
CID 23913682
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine
CID 7098056
1-(4-fluorophenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine
CID 7388814
1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine
CID 1445928
1-(4-fluorophenyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine
CID 7388868
1-(4-fluorophenyl)-4-[2-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride
CID 171668338

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine (CID 7388935) is 1-(2,3-dimethylphenyl)-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine is Cc1cccc(N2CCN([C@@H](CC(C)C)c3nnnn3C[C@H]3CCCO3)CC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine?
The InChIKey is VICWTQCJWGFJKU-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H36N6O/c1-17(2)15-22(23-24-25-26-29(23)16-20-8-6-14-30-20)28-12-10-27(11-13-28)21-9-5-7-18(3)19(21)4/h5,7,9,17,20,22H,6,8,10-16H2,1-4H3/t20-,22+/m1/s1.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine?
1-(2,3-dimethylphenyl)-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine has a molecular weight of 412.58 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine is sourced from PubChem (CID 7388935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).