1-benzhydryl-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine

C26H36N6O — CID 51625662

IUPAC1-benzhydryl-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
SMILESCOCCn1nnnc1[C@@H](CC(C)C)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H36N6O/c1-21(2)20-24(26-27-28-29-32(26)18-19-33-3)30-14-16-31(17-15-30)25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,21,24-25H,14-20H2,1-3H3/t24-/m1/s1
InChIKeyKNSVJTSWPXFJGH-XMMPIXPASA-N
MW448.62 g/mol
LogP3.81
Rot. Bonds10

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

1-benzhydryl-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine (PubChem CID 51625662) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is 1-benzhydryl-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine.

Molecular Properties

Compound Name1-benzhydryl-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
PubChem CID51625662
Molecular FormulaC26H36N6O
Molecular Weight448.62 g/mol
Exact Mass448.30
IUPAC Name1-benzhydryl-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
SMILESCOCCn1nnnc1[C@@H](CC(C)C)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H36N6O/c1-21(2)20-24(26-27-28-29-32(26)18-19-33-3)30-14-16-31(17-15-30)25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,21,24-25H,14-20H2,1-3H3/t24-/m1/s1
InChIKeyKNSVJTSWPXFJGH-XMMPIXPASA-N
XLogP3.81
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.62
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzhydryl-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine
CID 51625660
1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine
CID 7098187
1-benzyl-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 3209274
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-(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-(2-fluorophenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 7388373
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine
CID 7391526
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine
CID 3209327
4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]phenol
CID 7383157
1-(2-methoxyphenyl)-4-[3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine
CID 43818141
3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3150077

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine?
The IUPAC name of 1-benzhydryl-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine (CID 51625662) is 1-benzhydryl-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine.
What is the SMILES notation for 1-benzhydryl-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine?
The canonical SMILES for 1-benzhydryl-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine is COCCn1nnnc1[C@@H](CC(C)C)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-benzhydryl-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine?
The InChIKey is KNSVJTSWPXFJGH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H36N6O/c1-21(2)20-24(26-27-28-29-32(26)18-19-33-3)30-14-16-31(17-15-30)25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,21,24-25H,14-20H2,1-3H3/t24-/m1/s1.
What are the key properties of 1-benzhydryl-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine?
1-benzhydryl-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine has a molecular weight of 448.62 g/mol, XLogP of 3.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine is sourced from PubChem (CID 51625662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).