1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine

C19H28N6O2 — CID 1447501

IUPAC1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine
SMILESCC(C)C[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(C)CC1
InChIInChI=1S/C19H28N6O2/c1-14(2)10-16(24-8-6-23(3)7-9-24)19-20-21-22-25(19)12-15-4-5-17-18(11-15)27-13-26-17/h4-5,11,14,16H,6-10,12-13H2,1-3H3/t16-/m1/s1
InChIKeyQIWFKFSJUHSOOA-MRXNPFEDSA-N
MW372.47 g/mol
LogP1.78
Rot. Bonds6

About 1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine

1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine (PubChem CID 1447501) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine
PubChem CID1447501
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine
SMILESCC(C)C[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(C)CC1
InChIInChI=1S/C19H28N6O2/c1-14(2)10-16(24-8-6-23(3)7-9-24)19-20-21-22-25(19)12-15-4-5-17-18(11-15)27-13-26-17/h4-5,11,14,16H,6-10,12-13H2,1-3H3/t16-/m1/s1
InChIKeyQIWFKFSJUHSOOA-MRXNPFEDSA-N
XLogP1.78
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-ethylpiperazine
CID 1447498
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine
CID 1447514
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(2-methoxyphenyl)piperazine
CID 3210176
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(5-chloro-2-methylphenyl)piperazine
CID 6557785
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-nitrophenyl)piperazine
CID 3210169
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine
CID 1447418
1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine
CID 1447572
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride
CID 53350700
1-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine
CID 3209809
1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine
CID 1446512
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine
CID 1443317
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride
CID 171668249

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine?
The IUPAC name of 1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine (CID 1447501) is 1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine?
The canonical SMILES for 1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine is CC(C)C[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(C)CC1.
What is the InChIKey of 1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine?
The InChIKey is QIWFKFSJUHSOOA-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-14(2)10-16(24-8-6-23(3)7-9-24)19-20-21-22-25(19)12-15-4-5-17-18(11-15)27-13-26-17/h4-5,11,14,16H,6-10,12-13H2,1-3H3/t16-/m1/s1.
What are the key properties of 1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine?
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine has a molecular weight of 372.47 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine is sourced from PubChem (CID 1447501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).