1-[(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine

C24H29FN6O2 — CID 3209880

IUPAC1-[(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN(C(c2ccc(OC)cc2OC)c2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H29FN6O2/c1-4-11-29-12-14-30(15-13-29)23(21-10-9-20(32-2)16-22(21)33-3)24-26-27-28-31(24)17-18-5-7-19(25)8-6-18/h4-10,16,23H,1,11-15,17H2,2-3H3
InChIKeyMJCHIFNBMCRVIG-UHFFFAOYSA-N
MW452.53 g/mol
LogP2.77
Rot. Bonds9

About 1-[(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine

1-[(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine (PubChem CID 3209880) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
PubChem CID3209880
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name1-[(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN(C(c2ccc(OC)cc2OC)c2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H29FN6O2/c1-4-11-29-12-14-30(15-13-29)23(21-10-9-20(32-2)16-22(21)33-3)24-26-27-28-31(24)17-18-5-7-19(25)8-6-18/h4-10,16,23H,1,11-15,17H2,2-3H3
InChIKeyMJCHIFNBMCRVIG-UHFFFAOYSA-N
XLogP2.77
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine
CID 1446311
1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
CID 171668407
1-benzyl-4-[(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3209737
1-[(S)-(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine
CID 7383122
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine
CID 23857868
1-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine
CID 1446661
1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 1446669
1-benzyl-4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazine
CID 3209730
3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 3183336
3-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1159701
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-propylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 3183312
2-[(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 3201669

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine (CID 3209880) is 1-[(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine is C=CCN1CCN(C(c2ccc(OC)cc2OC)c2nnnn2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine?
The InChIKey is MJCHIFNBMCRVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-4-11-29-12-14-30(15-13-29)23(21-10-9-20(32-2)16-22(21)33-3)24-26-27-28-31(24)17-18-5-7-19(25)8-6-18/h4-10,16,23H,1,11-15,17H2,2-3H3.
What are the key properties of 1-[(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine?
1-[(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine has a molecular weight of 452.53 g/mol, XLogP of 2.77, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine is sourced from PubChem (CID 3209880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).