1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3,4-dichlorophenyl)piperazine

C27H28Cl2N6 — CID 155510932

IUPAC1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3,4-dichlorophenyl)piperazine
SMILESClc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C27H28Cl2N6/c28-24-13-12-23(20-25(24)29)34-18-16-33(17-19-34)14-7-15-35-27(30-31-32-35)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-13,20,26H,7,14-19H2
InChIKeyLINRECXBWWVQBU-UHFFFAOYSA-N
MW507.47 g/mol
LogP5.37
Rot. Bonds8

About 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3,4-dichlorophenyl)piperazine

1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3,4-dichlorophenyl)piperazine (PubChem CID 155510932) has the molecular formula C27H28Cl2N6 and a molecular weight of 507.47 g/mol. Its IUPAC name is 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3,4-dichlorophenyl)piperazine.

Molecular Properties

Compound Name1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3,4-dichlorophenyl)piperazine
PubChem CID155510932
Molecular FormulaC27H28Cl2N6
Molecular Weight507.47 g/mol
Exact Mass506.18
IUPAC Name1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3,4-dichlorophenyl)piperazine
SMILESClc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C27H28Cl2N6/c28-24-13-12-23(20-25(24)29)34-18-16-33(17-19-34)14-7-15-35-27(30-31-32-35)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-13,20,26H,7,14-19H2
InChIKeyLINRECXBWWVQBU-UHFFFAOYSA-N
XLogP5.37
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chlorophenyl)-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 51684897
1-(3,4-dichlorophenyl)-4-[(1R)-1-phenylethyl]piperazine
CID 7085144
3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid
CID 22337271
1-(3,4-dichlorophenyl)-4-(1-phenylethyl)piperazine;dihydrochloride
CID 138111695
2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 22198819
1-(3,4-dichlorophenyl)-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 22198709
4-[3-[5-[(S)-phenyl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]tetrazol-1-yl]propyl]morpholine;4-[3-[5-[(R)-phenyl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]tetrazol-1-yl]propyl]morpholine
CID 161027676
N-benzyl-N-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-benzothiazol-2-amine
CID 12069892
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine
CID 3209273
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7388353
2-N-[[1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine
CID 118965240
2-(aminomethyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-phenylpropanal
CID 87769902

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3,4-dichlorophenyl)piperazine?
The IUPAC name of 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3,4-dichlorophenyl)piperazine (CID 155510932) is 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3,4-dichlorophenyl)piperazine.
What is the SMILES notation for 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3,4-dichlorophenyl)piperazine?
The canonical SMILES for 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3,4-dichlorophenyl)piperazine is Clc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1Cl.
What is the InChIKey of 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3,4-dichlorophenyl)piperazine?
The InChIKey is LINRECXBWWVQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N6/c28-24-13-12-23(20-25(24)29)34-18-16-33(17-19-34)14-7-15-35-27(30-31-32-35)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-13,20,26H,7,14-19H2.
What are the key properties of 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3,4-dichlorophenyl)piperazine?
1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3,4-dichlorophenyl)piperazine has a molecular weight of 507.47 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3,4-dichlorophenyl)piperazine is sourced from PubChem (CID 155510932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).