[1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

C26H27N5O3 — CID 53111343

IUPAC[1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(Cn2nnc3cc(C(=O)N4CCN(c5cccc(OC)c5)CC4)ccc32)c1
InChIInChI=1S/C26H27N5O3/c1-33-22-7-3-5-19(15-22)18-31-25-10-9-20(16-24(25)27-28-31)26(32)30-13-11-29(12-14-30)21-6-4-8-23(17-21)34-2/h3-10,15-17H,11-14,18H2,1-2H3
InChIKeyCLWFORHFVKQDHN-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.46
Rot. Bonds6

About [1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

[1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 53111343) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is [1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID53111343
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name[1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(Cn2nnc3cc(C(=O)N4CCN(c5cccc(OC)c5)CC4)ccc32)c1
InChIInChI=1S/C26H27N5O3/c1-33-22-7-3-5-19(15-22)18-31-25-10-9-20(16-24(25)27-28-31)26(32)30-13-11-29(12-14-30)21-6-4-8-23(17-21)34-2/h3-10,15-17H,11-14,18H2,1-2H3
InChIKeyCLWFORHFVKQDHN-UHFFFAOYSA-N
XLogP3.46
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[1-[(3-chlorophenyl)methyl]indazol-6-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 53012817
N-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53111392
1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide
CID 53111369
N-(3,4-dimethoxyphenyl)-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53085132
(3,4-dimethylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 51143320
[4-(3-methoxyphenyl)piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 38573728
1-[(3-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)benzotriazole-5-carboxamide
CID 53199623
1-[(3-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)benzotriazole-5-carboxamide
CID 53111371
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
2-[2-methoxy-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenoxy]acetamide
CID 9089096
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
[4-(dimethylamino)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574396

Frequently Asked Questions

What is the IUPAC name of [1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (CID 53111343) is [1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is COc1cccc(Cn2nnc3cc(C(=O)N4CCN(c5cccc(OC)c5)CC4)ccc32)c1.
What is the InChIKey of [1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is CLWFORHFVKQDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-33-22-7-3-5-19(15-22)18-31-25-10-9-20(16-24(25)27-28-31)26(32)30-13-11-29(12-14-30)21-6-4-8-23(17-21)34-2/h3-10,15-17H,11-14,18H2,1-2H3.
What are the key properties of [1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
[1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 457.53 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 53111343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).