1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine

C20H32N6O2 — CID 7098187

IUPAC1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine
SMILESCOCCn1nnnc1[C@H](CC(C)C)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C20H32N6O2/c1-16(2)14-19(20-21-22-23-26(20)12-13-27-3)25-10-8-24(9-11-25)17-6-5-7-18(15-17)28-4/h5-7,15-16,19H,8-14H2,1-4H3/t19-/m0/s1
InChIKeyHSNUPLPFRPCQSA-IBGZPJMESA-N
MW388.52 g/mol
LogP2.24
Rot. Bonds9

About 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine

1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine (PubChem CID 7098187) has the molecular formula C20H32N6O2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine
PubChem CID7098187
Molecular FormulaC20H32N6O2
Molecular Weight388.52 g/mol
Exact Mass388.26
IUPAC Name1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine
SMILESCOCCn1nnnc1[C@H](CC(C)C)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C20H32N6O2/c1-16(2)14-19(20-21-22-23-26(20)12-13-27-3)25-10-8-24(9-11-25)17-6-5-7-18(15-17)28-4/h5-7,15-16,19H,8-14H2,1-4H3/t19-/m0/s1
InChIKeyHSNUPLPFRPCQSA-IBGZPJMESA-N
XLogP2.24
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-methoxyphenyl)-4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 1447732
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7098188
1-benzhydryl-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
CID 51625662
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7388089
1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 6602667
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7388353
1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazine
CID 7388226
1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine
CID 3210590
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine
CID 3209327
1-(3-chlorophenyl)-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 51684897
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine
CID 3209273
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine
CID 7391526

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine?
The IUPAC name of 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine (CID 7098187) is 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine is COCCn1nnnc1[C@H](CC(C)C)N1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine?
The InChIKey is HSNUPLPFRPCQSA-IBGZPJMESA-N. The full InChI is InChI=1S/C20H32N6O2/c1-16(2)14-19(20-21-22-23-26(20)12-13-27-3)25-10-8-24(9-11-25)17-6-5-7-18(15-17)28-4/h5-7,15-16,19H,8-14H2,1-4H3/t19-/m0/s1.
What are the key properties of 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine?
1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine has a molecular weight of 388.52 g/mol, XLogP of 2.24, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine is sourced from PubChem (CID 7098187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).