1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(2-methoxyphenyl)piperazine

C23H29ClN6O — CID 655487

IUPAC1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C23H29ClN6O/c1-23(2,3)30-22(25-26-27-30)21(17-9-11-18(24)12-10-17)29-15-13-28(14-16-29)19-7-5-6-8-20(19)31-4/h5-12,21H,13-16H2,1-4H3
InChIKeyWNMYWKYVLNNOFF-UHFFFAOYSA-N
MW440.98 g/mol
LogP4.00
Rot. Bonds5

About 1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(2-methoxyphenyl)piperazine

1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 655487) has the molecular formula C23H29ClN6O and a molecular weight of 440.98 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(2-methoxyphenyl)piperazine
PubChem CID655487
Molecular FormulaC23H29ClN6O
Molecular Weight440.98 g/mol
Exact Mass440.21
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C23H29ClN6O/c1-23(2,3)30-22(25-26-27-30)21(17-9-11-18(24)12-10-17)29-15-13-28(14-16-29)19-7-5-6-8-20(19)31-4/h5-12,21H,13-16H2,1-4H3
InChIKeyWNMYWKYVLNNOFF-UHFFFAOYSA-N
XLogP4.00
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-butyl}-4-(2-methoxy-phenyl)-piperazine
CID 646026
1-(4-Methoxy-phenyl)-4-[1-(1-phenethyl-1H-tetrazol-5-yl)-propyl]-piperazine
CID 646404
1-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-butyl}-4-phenyl-piperazine
CID 651378
1-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-3-methyl-butyl}-4-phenyl-piperazine
CID 654297
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(4-methoxy-phenyl)-methyl]-4-phenyl-piperazine
CID 3208764
{4-[[4-(2-Methoxy-phenyl)-piperazin-1-yl]-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-phenyl}-dimethyl-amine
CID 3210523
1-[1-(1-Benzyl-1H-tetrazol-5-yl)-butyl]-4-(2-methoxy-phenyl)-piperazine
CID 6603051
1-(2-Methoxy-phenyl)-4-[(1-phenethyl-1H-tetrazol-5-yl)-phenyl-methyl]-piperazine
CID 9549369
1-[3-(5-Benzhydryltetrazol-1-yl)propyl]-4-(2-methoxyphenyl)piperazine
CID 132578504
1-[(1-Butyltetrazol-5-yl)-phenylmethyl]-4-(2-methoxyphenyl)piperazine
CID 53300960
[5-(2,4-Dichloro-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(2-methoxy-phenyl)-propyl-amine
CID 44337577
1-{(2-Chloro-phenyl)-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-4-(2-methoxy-phenyl)-piperazine
CID 645629

Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(2-methoxyphenyl)piperazine (CID 655487) is 1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(2-methoxyphenyl)piperazine is COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2nnnn2C(C)(C)C)CC1.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is WNMYWKYVLNNOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O/c1-23(2,3)30-22(25-26-27-30)21(17-9-11-18(24)12-10-17)29-15-13-28(14-16-29)19-7-5-6-8-20(19)31-4/h5-12,21H,13-16H2,1-4H3.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(2-methoxyphenyl)piperazine?
1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 440.98 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 655487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).