1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-nitrophenyl)piperazine

C24H29N7O4 — CID 3210169

IUPAC1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-nitrophenyl)piperazine
SMILESCC(C)CC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H29N7O4/c1-17(2)13-21(29-11-9-28(10-12-29)19-4-6-20(7-5-19)31(32)33)24-25-26-27-30(24)15-18-3-8-22-23(14-18)35-16-34-22/h3-8,14,17,21H,9-13,15-16H2,1-2H3
InChIKeyUOJCJYRCQUWIPP-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.27
Rot. Bonds8

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

1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-nitrophenyl)piperazine (PubChem CID 3210169) has the molecular formula C24H29N7O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-nitrophenyl)piperazine
PubChem CID3210169
Molecular FormulaC24H29N7O4
Molecular Weight479.54 g/mol
Exact Mass479.23
IUPAC Name1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-nitrophenyl)piperazine
SMILESCC(C)CC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H29N7O4/c1-17(2)13-21(29-11-9-28(10-12-29)19-4-6-20(7-5-19)31(32)33)24-25-26-27-30(24)15-18-3-8-22-23(14-18)35-16-34-22/h3-8,14,17,21H,9-13,15-16H2,1-2H3
InChIKeyUOJCJYRCQUWIPP-UHFFFAOYSA-N
XLogP3.27
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine
CID 1447514
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine
CID 1447501
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-ethylpiperazine
CID 1447498
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-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine
CID 1447418
1-(4-nitrophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
CID 51685172
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride
CID 53350700
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-(2,5-dimethylphenyl)piperazine
CID 43812365
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine
CID 1443317
1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 3209968
1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine
CID 1447572

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-nitrophenyl)piperazine (CID 3210169) is 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-nitrophenyl)piperazine is CC(C)CC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is UOJCJYRCQUWIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O4/c1-17(2)13-21(29-11-9-28(10-12-29)19-4-6-20(7-5-19)31(32)33)24-25-26-27-30(24)15-18-3-8-22-23(14-18)35-16-34-22/h3-8,14,17,21H,9-13,15-16H2,1-2H3.
What are the key properties of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-nitrophenyl)piperazine?
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 479.54 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 3210169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).