1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazine

C20H25ClN6O — CID 654892

IUPAC1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazine
SMILESCC(C)C(c1nnnn1Cc1ccco1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H25ClN6O/c1-15(2)19(20-22-23-24-27(20)14-18-7-4-12-28-18)26-10-8-25(9-11-26)17-6-3-5-16(21)13-17/h3-7,12-13,15,19H,8-11,14H2,1-2H3
InChIKeyDUPRNXBIFIDXQG-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.49
Rot. Bonds6

About 1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazine

1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazine (PubChem CID 654892) has the molecular formula C20H25ClN6O and a molecular weight of 400.91 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazine
PubChem CID654892
Molecular FormulaC20H25ClN6O
Molecular Weight400.91 g/mol
Exact Mass400.18
IUPAC Name1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazine
SMILESCC(C)C(c1nnnn1Cc1ccco1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H25ClN6O/c1-15(2)19(20-22-23-24-27(20)14-18-7-4-12-28-18)26-10-8-25(9-11-26)17-6-3-5-16(21)13-17/h3-7,12-13,15,19H,8-11,14H2,1-2H3
InChIKeyDUPRNXBIFIDXQG-UHFFFAOYSA-N
XLogP3.49
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazine?
The IUPAC name of 1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazine (CID 654892) is 1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazine?
The canonical SMILES for 1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazine is CC(C)C(c1nnnn1Cc1ccco1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazine?
The InChIKey is DUPRNXBIFIDXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O/c1-15(2)19(20-22-23-24-27(20)14-18-7-4-12-28-18)26-10-8-25(9-11-26)17-6-3-5-16(21)13-17/h3-7,12-13,15,19H,8-11,14H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazine?
1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazine has a molecular weight of 400.91 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazine is sourced from PubChem (CID 654892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).