1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(dibenzylamino)-2-pyridinyl]oxy]phenyl]propan-1-one

C39H40N4O2 — CID 68524311

IUPAC1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(dibenzylamino)-2-pyridinyl]oxy]phenyl]propan-1-one
SMILESO=C(CCc1ccc(Oc2ccc(N(Cc3ccccc3)Cc3ccccc3)cn2)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C39H40N4O2/c44-39(42-26-24-41(25-27-42)29-33-10-4-1-5-11-33)23-18-32-16-20-37(21-17-32)45-38-22-19-36(28-40-38)43(30-34-12-6-2-7-13-34)31-35-14-8-3-9-15-35/h1-17,19-22,28H,18,23-27,29-31H2
InChIKeyFBLSCPXKRCSENB-UHFFFAOYSA-N
MW596.78 g/mol
LogP7.36
Rot. Bonds12

About 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(dibenzylamino)-2-pyridinyl]oxy]phenyl]propan-1-one

1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(dibenzylamino)-2-pyridinyl]oxy]phenyl]propan-1-one (PubChem CID 68524311) has the molecular formula C39H40N4O2 and a molecular weight of 596.78 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(dibenzylamino)-2-pyridinyl]oxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(dibenzylamino)-2-pyridinyl]oxy]phenyl]propan-1-one
PubChem CID68524311
Molecular FormulaC39H40N4O2
Molecular Weight596.78 g/mol
Exact Mass596.32
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(dibenzylamino)-2-pyridinyl]oxy]phenyl]propan-1-one
SMILESO=C(CCc1ccc(Oc2ccc(N(Cc3ccccc3)Cc3ccccc3)cn2)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C39H40N4O2/c44-39(42-26-24-41(25-27-42)29-33-10-4-1-5-11-33)23-18-32-16-20-37(21-17-32)45-38-22-19-36(28-40-38)43(30-34-12-6-2-7-13-34)31-35-14-8-3-9-15-35/h1-17,19-22,28H,18,23-27,29-31H2
InChIKeyFBLSCPXKRCSENB-UHFFFAOYSA-N
XLogP7.36
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-3-pyridinyl]acetamide
CID 143176119
1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56515712
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[[5-[(3,4-dichlorophenyl)methyl-ethylamino]-2-pyridinyl]oxy]-N-methylanilino]ethanone
CID 68527205
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879
1-(4-benzylpiperazin-1-yl)-3-(2,6-dichlorophenyl)propan-1-one
CID 100600205
3-(4-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 25236883
1-(4-benzylpiperazin-1-yl)-2-[1-(4-pyridin-2-yloxyphenyl)piperidin-4-yl]ethanone
CID 141132254
1-(4-benzylpiperazin-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 17496921
1-benzyl-3-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1-methylurea
CID 56516624
1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one
CID 109026849
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
3-(3-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398756

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(dibenzylamino)-2-pyridinyl]oxy]phenyl]propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(dibenzylamino)-2-pyridinyl]oxy]phenyl]propan-1-one (CID 68524311) is 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(dibenzylamino)-2-pyridinyl]oxy]phenyl]propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(dibenzylamino)-2-pyridinyl]oxy]phenyl]propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(dibenzylamino)-2-pyridinyl]oxy]phenyl]propan-1-one is O=C(CCc1ccc(Oc2ccc(N(Cc3ccccc3)Cc3ccccc3)cn2)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(dibenzylamino)-2-pyridinyl]oxy]phenyl]propan-1-one?
The InChIKey is FBLSCPXKRCSENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O2/c44-39(42-26-24-41(25-27-42)29-33-10-4-1-5-11-33)23-18-32-16-20-37(21-17-32)45-38-22-19-36(28-40-38)43(30-34-12-6-2-7-13-34)31-35-14-8-3-9-15-35/h1-17,19-22,28H,18,23-27,29-31H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(dibenzylamino)-2-pyridinyl]oxy]phenyl]propan-1-one?
1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(dibenzylamino)-2-pyridinyl]oxy]phenyl]propan-1-one has a molecular weight of 596.78 g/mol, XLogP of 7.36, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(dibenzylamino)-2-pyridinyl]oxy]phenyl]propan-1-one is sourced from PubChem (CID 68524311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).