1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-nitrophenyl)piperazine

C27H29N7O3 — CID 3209968

IUPAC1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-nitrophenyl)piperazine
SMILESCOc1ccc(Cn2nnnc2C(c2ccc(C)cc2)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C27H29N7O3/c1-20-3-7-22(8-4-20)26(27-28-29-30-33(27)19-21-5-13-25(37-2)14-6-21)32-17-15-31(16-18-32)23-9-11-24(12-10-23)34(35)36/h3-14,26H,15-19H2,1-2H3
InChIKeyXVPMGUDCJALDCW-UHFFFAOYSA-N
MW499.58 g/mol
LogP3.86
Rot. Bonds8

About 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-nitrophenyl)piperazine

1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-nitrophenyl)piperazine (PubChem CID 3209968) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-nitrophenyl)piperazine
PubChem CID3209968
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Name1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-nitrophenyl)piperazine
SMILESCOc1ccc(Cn2nnnc2C(c2ccc(C)cc2)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C27H29N7O3/c1-20-3-7-22(8-4-20)26(27-28-29-30-33(27)19-21-5-13-25(37-2)14-6-21)32-17-15-31(16-18-32)23-9-11-24(12-10-23)34(35)36/h3-14,26H,15-19H2,1-2H3
InChIKeyXVPMGUDCJALDCW-UHFFFAOYSA-N
XLogP3.86
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(4-methoxyphenyl)-4-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 1446855
1-(4-fluorophenyl)-4-[(4-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazine
CID 3209982
1-(4-fluorophenyl)-4-[(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazine
CID 3209998
1-[(R)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1446260
1-[(R)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-phenylpiperazine
CID 1446248
1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-phenylpiperazine
CID 3209960
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 3209284
1-benzyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 3209973
1-(4-methoxyphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine
CID 1446788
1-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine
CID 1433889
1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine
CID 1446262
1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine
CID 1433890

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-nitrophenyl)piperazine (CID 3209968) is 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-nitrophenyl)piperazine is COc1ccc(Cn2nnnc2C(c2ccc(C)cc2)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is XVPMGUDCJALDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-20-3-7-22(8-4-20)26(27-28-29-30-33(27)19-21-5-13-25(37-2)14-6-21)32-17-15-31(16-18-32)23-9-11-24(12-10-23)34(35)36/h3-14,26H,15-19H2,1-2H3.
What are the key properties of 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-nitrophenyl)piperazine?
1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 499.58 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 3209968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).