1-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-(5-chloro-2-methylphenyl)piperazine

C20H31ClN6 — CID 1443737

IUPAC1-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-(5-chloro-2-methylphenyl)piperazine
SMILESCc1ccc(Cl)cc1N1CCN([C@@H](c2nnnn2C(C)(C)C)C(C)C)CC1
InChIInChI=1S/C20H31ClN6/c1-14(2)18(19-22-23-24-27(19)20(4,5)6)26-11-9-25(10-12-26)17-13-16(21)8-7-15(17)3/h7-8,13-14,18H,9-12H2,1-6H3/t18-/m1/s1
InChIKeyWOQNZXZCMDLGIZ-GOSISDBHSA-N
MW390.96 g/mol
LogP3.91
Rot. Bonds4

About 1-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-(5-chloro-2-methylphenyl)piperazine

1-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-(5-chloro-2-methylphenyl)piperazine (PubChem CID 1443737) has the molecular formula C20H31ClN6 and a molecular weight of 390.96 g/mol. Its IUPAC name is 1-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-(5-chloro-2-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-(5-chloro-2-methylphenyl)piperazine
PubChem CID1443737
Molecular FormulaC20H31ClN6
Molecular Weight390.96 g/mol
Exact Mass390.23
IUPAC Name1-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-(5-chloro-2-methylphenyl)piperazine
SMILESCc1ccc(Cl)cc1N1CCN([C@@H](c2nnnn2C(C)(C)C)C(C)C)CC1
InChIInChI=1S/C20H31ClN6/c1-14(2)18(19-22-23-24-27(19)20(4,5)6)26-11-9-25(10-12-26)17-13-16(21)8-7-15(17)3/h7-8,13-14,18H,9-12H2,1-6H3/t18-/m1/s1
InChIKeyWOQNZXZCMDLGIZ-GOSISDBHSA-N
XLogP3.91
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2,5-dimethylphenyl)piperazine
CID 3208878
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2,5-dimethylphenyl)piperazine
CID 1443772
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-(2-methoxyphenyl)piperazine
CID 1443747
3-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3149927
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine
CID 1444151
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine
CID 1443850
7-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3150469
4-[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]morpholine
CID 3193641
4-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]morpholine
CID 1438536
(2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propanamide
CID 8591101
1-(5-chloro-2-methylphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine
CID 1444391
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-propylpiperazine
CID 1431560

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-(5-chloro-2-methylphenyl)piperazine?
The IUPAC name of 1-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-(5-chloro-2-methylphenyl)piperazine (CID 1443737) is 1-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-(5-chloro-2-methylphenyl)piperazine.
What is the SMILES notation for 1-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-(5-chloro-2-methylphenyl)piperazine?
The canonical SMILES for 1-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-(5-chloro-2-methylphenyl)piperazine is Cc1ccc(Cl)cc1N1CCN([C@@H](c2nnnn2C(C)(C)C)C(C)C)CC1.
What is the InChIKey of 1-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-(5-chloro-2-methylphenyl)piperazine?
The InChIKey is WOQNZXZCMDLGIZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H31ClN6/c1-14(2)18(19-22-23-24-27(19)20(4,5)6)26-11-9-25(10-12-26)17-13-16(21)8-7-15(17)3/h7-8,13-14,18H,9-12H2,1-6H3/t18-/m1/s1.
What are the key properties of 1-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-(5-chloro-2-methylphenyl)piperazine?
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-(5-chloro-2-methylphenyl)piperazine has a molecular weight of 390.96 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-(5-chloro-2-methylphenyl)piperazine is sourced from PubChem (CID 1443737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).