1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine

C27H38N6O3 — CID 3210590

IUPAC1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C(CC(C)C)c3nnnn3CCc3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C27H38N6O3/c1-20(2)18-24(32-16-14-31(15-17-32)22-7-9-23(34-3)10-8-22)27-28-29-30-33(27)13-12-21-6-11-25(35-4)26(19-21)36-5/h6-11,19-20,24H,12-18H2,1-5H3
InChIKeyYWGFQXIXBSMBAH-UHFFFAOYSA-N
MW494.64 g/mol
LogP3.85
Rot. Bonds11

About 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine

1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 3210590) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine
PubChem CID3210590
Molecular FormulaC27H38N6O3
Molecular Weight494.64 g/mol
Exact Mass494.30
IUPAC Name1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C(CC(C)C)c3nnnn3CCc3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C27H38N6O3/c1-20(2)18-24(32-16-14-31(15-17-32)22-7-9-23(34-3)10-8-22)27-28-29-30-33(27)13-12-21-6-11-25(35-4)26(19-21)36-5/h6-11,19-20,24H,12-18H2,1-5H3
InChIKeyYWGFQXIXBSMBAH-UHFFFAOYSA-N
XLogP3.85
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 3210562
1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine
CID 23969575
1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine
CID 3210591
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine
CID 1447514
1-(2-methoxyphenyl)-4-[3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine
CID 43818141
1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine
CID 7098187
1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazine
CID 7388226
1-[(R)-(2,5-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 28673564
1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine
CID 98111409
1-(4-methoxyphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine
CID 1446788
1-[(R)-(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1449129
1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazine
CID 1446454

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine (CID 3210590) is 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(C(CC(C)C)c3nnnn3CCc3ccc(OC)c(OC)c3)CC2)cc1.
What is the InChIKey of 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is YWGFQXIXBSMBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O3/c1-20(2)18-24(32-16-14-31(15-17-32)22-7-9-23(34-3)10-8-22)27-28-29-30-33(27)13-12-21-6-11-25(35-4)26(19-21)36-5/h6-11,19-20,24H,12-18H2,1-5H3.
What are the key properties of 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine?
1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 494.64 g/mol, XLogP of 3.85, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 3210590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).