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

C20H30N6 — CID 1448652

IUPAC1-[(R)-[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN([C@H](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/t19-/m1/s1
InChIKeyLRGFCVWFGTVNTF-LJQANCHMSA-N
MW354.50 g/mol
LogP2.61
Rot. Bonds8

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

1-[(R)-[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine (PubChem CID 1448652) has the molecular formula C20H30N6 and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[(R)-[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine.

Molecular Properties

Compound Name1-[(R)-[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine
PubChem CID1448652
Molecular FormulaC20H30N6
Molecular Weight354.50 g/mol
Exact Mass354.25
IUPAC Name1-[(R)-[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN([C@H](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/t19-/m1/s1
InChIKeyLRGFCVWFGTVNTF-LJQANCHMSA-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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Related Compounds

1-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
CID 171668540
1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 1448734
1-[(1S)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine
CID 857676
1-[(R)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 7391596
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 1449160
1-[(S)-(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 1448690
1-[(R)-(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 1448688
1-benzyl-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 3209274
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine
CID 23857868
1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine
CID 1446311
1-[(S)-(2-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 855592
1-[(R)-(4-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 1447239

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine?
The IUPAC name of 1-[(R)-[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine (CID 1448652) is 1-[(R)-[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine.
What is the SMILES notation for 1-[(R)-[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine?
The canonical SMILES for 1-[(R)-[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine is C=CCN1CCN([C@H](c2ccccc2)c2nnnn2CCC(C)C)CC1.
What is the InChIKey of 1-[(R)-[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine?
The InChIKey is LRGFCVWFGTVNTF-LJQANCHMSA-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/t19-/m1/s1.
What are the key properties of 1-[(R)-[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine?
1-[(R)-[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-[(R)-[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine is sourced from PubChem (CID 1448652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).