1-(2,3-dimethylphenyl)-4-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine

C23H29FN6O — CID 7388500

IUPAC1-(2,3-dimethylphenyl)-4-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine
SMILESCOCCn1nnnc1[C@@H](c1ccccc1F)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H29FN6O/c1-17-7-6-10-21(18(17)2)28-11-13-29(14-12-28)22(19-8-4-5-9-20(19)24)23-25-26-27-30(23)15-16-31-3/h4-10,22H,11-16H2,1-3H3/t22-/m1/s1
InChIKeyLCPAAVJWHZYYDA-JOCHJYFZSA-N
MW424.52 g/mol
LogP2.99
Rot. Bonds7

About 1-(2,3-dimethylphenyl)-4-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine

1-(2,3-dimethylphenyl)-4-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine (PubChem CID 7388500) has the molecular formula C23H29FN6O and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine
PubChem CID7388500
Molecular FormulaC23H29FN6O
Molecular Weight424.52 g/mol
Exact Mass424.24
IUPAC Name1-(2,3-dimethylphenyl)-4-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine
SMILESCOCCn1nnnc1[C@@H](c1ccccc1F)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H29FN6O/c1-17-7-6-10-21(18(17)2)28-11-13-29(14-12-28)22(19-8-4-5-9-20(19)24)23-25-26-27-30(23)15-16-31-3/h4-10,22H,11-16H2,1-3H3/t22-/m1/s1
InChIKeyLCPAAVJWHZYYDA-JOCHJYFZSA-N
XLogP2.99
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-fluorophenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine
CID 7098170
1-(2-fluorophenyl)-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine
CID 7098168
1-(2,3-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 3209279
1-(2,3-dimethylphenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine
CID 7417139
1-ethyl-4-[(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine
CID 3209372
1-(2-fluorophenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 7388373
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3150079
1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperazine;hydrochloride
CID 6603053
3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 28503374
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 3150343
1-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperidine-4-carboxamide
CID 7391700
1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium
CID 7388423

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine (CID 7388500) is 1-(2,3-dimethylphenyl)-4-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine is COCCn1nnnc1[C@@H](c1ccccc1F)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine?
The InChIKey is LCPAAVJWHZYYDA-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H29FN6O/c1-17-7-6-10-21(18(17)2)28-11-13-29(14-12-28)22(19-8-4-5-9-20(19)24)23-25-26-27-30(23)15-16-31-3/h4-10,22H,11-16H2,1-3H3/t22-/m1/s1.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine?
1-(2,3-dimethylphenyl)-4-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine has a molecular weight of 424.52 g/mol, XLogP of 2.99, 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-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 7388500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).