1-(2,3-dimethylphenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine

C22H29N7O — CID 7417139

IUPAC1-(2,3-dimethylphenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine
SMILESCOCCn1nnnc1[C@H](c1ccccn1)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C22H29N7O/c1-17-7-6-9-20(18(17)2)27-11-13-28(14-12-27)21(19-8-4-5-10-23-19)22-24-25-26-29(22)15-16-30-3/h4-10,21H,11-16H2,1-3H3/t21-/m0/s1
InChIKeyDYXIQPILFZOLRE-NRFANRHFSA-N
MW407.52 g/mol
LogP2.24
Rot. Bonds7

About 1-(2,3-dimethylphenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine

1-(2,3-dimethylphenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine (PubChem CID 7417139) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine
PubChem CID7417139
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name1-(2,3-dimethylphenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine
SMILESCOCCn1nnnc1[C@H](c1ccccn1)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C22H29N7O/c1-17-7-6-9-20(18(17)2)27-11-13-28(14-12-27)21(19-8-4-5-10-23-19)22-24-25-26-29(22)15-16-30-3/h4-10,21H,11-16H2,1-3H3/t21-/m0/s1
InChIKeyDYXIQPILFZOLRE-NRFANRHFSA-N
XLogP2.24
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,3-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 3209279
1-(2,3-dimethylphenyl)-4-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine
CID 7388500
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3150079
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 3150343
1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazin-4-ium
CID 7388167
1-(2-fluorophenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 7388373
1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium
CID 7388423
1-[(1R)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(2,3-dimethylphenyl)piperazine
CID 1446057
1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(2-methoxyphenyl)piperazine
CID 51685935
1-(2-fluorophenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine
CID 7098170
1-[(R)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 7388443
1-(2-fluorophenyl)-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine
CID 7098168

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine (CID 7417139) is 1-(2,3-dimethylphenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine is COCCn1nnnc1[C@H](c1ccccn1)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine?
The InChIKey is DYXIQPILFZOLRE-NRFANRHFSA-N. The full InChI is InChI=1S/C22H29N7O/c1-17-7-6-9-20(18(17)2)27-11-13-28(14-12-27)21(19-8-4-5-10-23-19)22-24-25-26-29(22)15-16-30-3/h4-10,21H,11-16H2,1-3H3/t21-/m0/s1.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine?
1-(2,3-dimethylphenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine has a molecular weight of 407.52 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine is sourced from PubChem (CID 7417139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).