3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one

C27H30N2O — CID 15645947

IUPAC3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one
SMILESCc1cccc(C(=O)CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C27H30N2O/c1-22-9-8-14-25(21-22)26(30)15-16-28-17-19-29(20-18-28)27(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-14,21,27H,15-20H2,1H3
InChIKeyYTOXPAAXQXEALN-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.98
Rot. Bonds7

About 3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one

3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one (PubChem CID 15645947) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one
PubChem CID15645947
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Name3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one
SMILESCc1cccc(C(=O)CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C27H30N2O/c1-22-9-8-14-25(21-22)26(30)15-16-28-17-19-29(20-18-28)27(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-14,21,27H,15-20H2,1H3
InChIKeyYTOXPAAXQXEALN-UHFFFAOYSA-N
XLogP4.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylphenyl)-3-morpholin-4-ylpropan-1-one
CID 10198554
3-(4,4-dimethylpiperidin-1-yl)-1-(3-methylphenyl)propan-1-one
CID 55156322
3-(4-hydroxy-4-methylpiperidin-1-yl)-1-(3-methylphenyl)propan-1-one
CID 81103969
3-[4-(1-hydroxyethyl)piperidin-1-yl]-1-(3-methylphenyl)propan-1-one
CID 106837729
2-(4-benzhydrylpiperazin-1-yl)-1-phenylethanone
CID 10339151
3-(4-benzhydrylpiperazin-1-yl)-N-propan-2-ylpropanamide
CID 33177312
3-(4-benzhydrylpiperazin-1-yl)-N-(4,6-dimethyl-2-pyridinyl)propanamide
CID 10365291
2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92767649
3-(4-hydroxy-4-methylazepan-1-yl)-1-(3-methylphenyl)propan-1-one
CID 107408651
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769109
3-[4-(2-methoxyethyl)piperazin-1-yl]-1-phenylpropan-1-one
CID 118909812

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one?
The IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one (CID 15645947) is 3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one?
The canonical SMILES for 3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one is Cc1cccc(C(=O)CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one?
The InChIKey is YTOXPAAXQXEALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O/c1-22-9-8-14-25(21-22)26(30)15-16-28-17-19-29(20-18-28)27(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-14,21,27H,15-20H2,1H3.
What are the key properties of 3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one?
3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one has a molecular weight of 398.55 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one is sourced from PubChem (CID 15645947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).