1-[[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine

C20H30N6 — CID 655468

IUPAC1-[[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN(C(c2ccccc2)c2nnnn2CCC(C)C)CC1
InChIInChI=1S/C20H30N6/c1-4-11-24-13-15-25(16-14-24)19(18-8-6-5-7-9-18)20-21-22-23-26(20)12-10-17(2)3/h4-9,17,19H,1,10-16H2,2-3H3
InChIKeyLRGFCVWFGTVNTF-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.61
Rot. Bonds8

About 1-[[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine

1-[[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine (PubChem CID 655468) has the molecular formula C20H30N6 and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine.

Molecular Properties

Compound Name1-[[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine
PubChem CID655468
Molecular FormulaC20H30N6
Molecular Weight354.50 g/mol
Exact Mass354.25
IUPAC Name1-[[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN(C(c2ccccc2)c2nnnn2CCC(C)C)CC1
InChIInChI=1S/C20H30N6/c1-4-11-24-13-15-25(16-14-24)19(18-8-6-5-7-9-18)20-21-22-23-26(20)12-10-17(2)3/h4-9,17,19H,1,10-16H2,2-3H3
InChIKeyLRGFCVWFGTVNTF-UHFFFAOYSA-N
XLogP2.61
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine?
The IUPAC name of 1-[[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine (CID 655468) is 1-[[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine.
What is the SMILES notation for 1-[[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine?
The canonical SMILES for 1-[[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine is C=CCN1CCN(C(c2ccccc2)c2nnnn2CCC(C)C)CC1.
What is the InChIKey of 1-[[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine?
The InChIKey is LRGFCVWFGTVNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6/c1-4-11-24-13-15-25(16-14-24)19(18-8-6-5-7-9-18)20-21-22-23-26(20)12-10-17(2)3/h4-9,17,19H,1,10-16H2,2-3H3.
What are the key properties of 1-[[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine?
1-[[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine has a molecular weight of 354.50 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine is sourced from PubChem (CID 655468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).